Package: global-chem
Organizing The Chemical UniverseGlobal Chem is a public dictionary of common chemical lists using the Common Chemical Name as input and SMILES/SMARTS as output organized by their respective community in a knowledge graph.Global-Chem serves as an open source platform where writing the molecules directly allows for the name to not be ambiguous to what a chemical is is anymore and allows for full transparency.Our hope is this repository serves as a base for the population to govern how the chemicals we use in things like Food, Clothing, Environment, Materials, Drugs, War and a lot more are beneficial for all of us.LinksDemohttps://colab.research.google.com/drive/1HaDvAYpaX0_2Eqx1NSl5uJTRkE_0na-L?usp=sharingDocumentation:https://sulstice.gitbook.io/globalchem-your-chemical-graph-network/Join Our Community:https://discord.gg/global-chemJust with no dependencies, intialize the class and there you go! All the common and rare groups of the world
at your disposal.OverviewGlobalChem- Validation- Statistics- Github Actions- Public Notifications- Build InformationRegulatory Compliance- GlobalChemExtensionsExtension Demo ReelApplicationIntroductionAdvanced UsageforcefieldsCGenFF Molecule Loader and Atom Type SimilaritybioinformaticsUse the Bostrom Algorithm to Filter Ligands By PDBcheminformaticsPrincipal Component Analysis of Common Universe & Visualizing Common Molecule Scaffold Graphs & WordClouds of Tainted Productsquantum_chemistryPlot Quantum Theory and Basis Set versuses the Hamiltonian of small moleculesdevelopment_operationsInstallationGlobalChem is going to be distribute via PyPi and as the tree and it's extensions grows we can expand it to other pieces of software
making it accessible to all regardless of what you use. Alternatively, you could have a glance at the source code and copy/paste
it yourself.pipinstallglobal-chemQuickStartHere we load theglobal-chem[cheminformatics]extensions package and theGlobalChemtree. We extract SMILES from the popular book, Pihkal, and perform cheminformatic principal component analysis on the chemical list.fromglobal_chemimportGlobalChemgc=GlobalChem()gc.build_global_chem_network()smiles_list=list(gc.get_node_smiles('pihkal').values())print(f"SMILES:{smiles_list[0]}")GlobalChemNodes ContributorsPlease follow the node contribution guidelines if you would like to elect your own or someone elses.'global_chem': Node,                                                      # Suliman Sharif
'emerging_perfluoroalkyls': EmergingPerFluoroAlkyls,                      # Asuka Orr & Suliman Sharif
'montmorillonite_adsorption': MontmorilloniteAdsorption,                  # Asuka Orr & Suliman Sharif
'common_monomer_repeating_units': CommonMonomerRepeatingUnits,            # Suliman Sharif
'electrophilic_warheads_for_kinases': ElectrophilicWarheadsForKinases,    # Ruibin Liu & Suliman Sharif
'common_warheads_covalent_inhibitors': CommonWarheadsCovalentInhibitors,  # Shaoqi Zhan & Suliman Sharif
'rings_in_drugs': RingsInDrugs,                                           # Alexander Mackerell & Suliman Sharif
'iupac_blue_book_rings': IUPACBlueBookRings,                              # Suliman Sharif
'phase_2_hetereocyclic_rings': Phase2HetereoCyclicRings,                  # Suliman Sharif
'privileged_scaffolds': PrivilegedScaffolds,                              # Suliman Sharif
'iupac_blue_book': IUPACBlueBook,                                         # Suliman Sharif
'common_r_group_replacements': CommonRGroupReplacements,                  # Sunhwan Jo & Suliman Sharif
'braf_inhibitors': BRAFInhibitors,                                        # Aarion Romany & Suliman Sharif
'privileged_kinase_inhibitors': PrivilegedKinaseInhibitors,               # Suliman Sharif
'common_organic_solvents': CommonOrganicSolvents,                         # Suliman Sharif
'amino_acid_protecting_groups': AminoAcidProtectingGroups,                # Aziza Frank & Suliman Sharif
'schedule_one': ScheduleOne,                                              # Suliman Sharif
'schedule_two': ScheduleTwo,                                              # Suliman Sharif
'schedule_three': ScheduleThree,                                          # Suliman Sharif
'schedule_four': ScheduleFour,                                            # Suliman Sharif
'schedule_five': ScheduleFive,                                            # Suliman Sharif
'interstellar_space': InterstellarSpace,                                  # Suliman Sharif
'vitamins': Vitamins,                                                     # Suliman Sharif
'open_smiles': OpenSmiles,                                                # Suliman Sharif
'amino_acids': AminoAcids,                                                # Suliman Sharif
'pihkal': Pihkal,                                                         # Suliman Sharif
'nickel_ligands': NickelBidendatePhosphineLigands,                        # Suliman Sharif
'cimetidine_and_acyclovir': CimetidineAndAcyclovir,                       # Suliman Sharif
'common_regex_patterns': CommonRegexPatterns,                             # Chris Burke & Suliman Sharif
'how_to_live_longer': HowToLiveLonger,                                    # Suliman Sharif
'monoclonal_antibodies': MonoclonalAntibodies,                            # Asuka Orr & Suliman Sharif
'lube': Lube,                                                             # Daniel Khavrutskii & Suliman Sharif
'tainted_sexual_enhancements': TaintedSexualEnhancements,                 # Suliman Sharif
'exsens_products': ExsensProducts,                                        # Rebecca Pinette-Dorin & Suliman Sharif
'fda_list_one': FDAListOne,                                               # Mike Wostner & Suliman Sharif
'fda_list_two': FDAListTwo,                                               # Mike Wostner & Suliman Sharif
'fda_list_three': FDAListThree,                                           # Mike Wostner & Suliman Sharif
'fda_list_four': FDAListFour,                                             # Mike Wostner & Suliman Sharif
'fda_list_five': FDAListFive,                                             # Mike Wostner & Suliman Sharif
'fda_list_six': FDAListSix,                                               # Mike Wostner & Suliman Sharif
'fda_list_seven': FDAListSeven,                                           # Mike Wostner & Suliman Sharif
'constituents_of_cannabis_sativa': ConstituentsOfCannabisSativa,          # Ian Jones & Bettina Lier & Suliman Sharif
'phytocannabinoids': PhytoCannabinoids,                                   # Ian Jones & Bettina Lier & Suliman Sharif
'organophosphorous_nerve_agents': OrganoPhosphorousNerveAgents,           # Suliman Sharif
'organic_and_inorganic_bronsted_acids': OrganicAndInorganicBronstedAcids, # Nathaniel McClean & Suliman Sharif
'chemicals_from_biomass': ChemicalsFromBioMass,                           # Anthony Maiorana & Suliman Sharif
'salt': Salt,                                                             # Suliman Sharif
'drugs_from_snake_venom': DrugsFromSnakeVenom,                            # Suliman Sharif
'oral_contraceptives': OralContraceptives,                                # Suliman Sharif
'surfactants': Surfactants,                                               # Yiling Nan & Suliman Sharif
'lanthipeptides: LanthiPeptides                                           # Prabin Baral & Suliman Sharif
'alternative_jet_fuels': AlternativeJetFuels                              # Suliman Sharif
'mango_amino_acids': MangoAminoAcids,                                     # Damilola Bodun & Sevien Schulhofff & Suliman Sharif
'mango_phenolic_acids': MangoPhenolicAcids,                               # Damilola Bodun & Sevien Schulhofff & Suliman Sharif
'mango_fatty_acids': MangoFattyAcids,                                     # Damilola Bodun & Sevien Schulhofff & Suliman Sharif
'mango_vitamins': MangoVitamins,                                          # Damilola Bodun & Sevien Schulhofff & Suliman Sharif
'mango_flavonoids': MangoFlavonoids                                       # Damilola Bodun & Sevien Schulhofff & Suliman Sharif
'thai_ginger_cyclic_dipeptides': ThaiGingerCyclicDipeptides,              # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'thai_ginger_diaryl_heptanoids': ThaiGingerDiarylHeptanoids,              # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'thai_ginger_fatty_acids_and_esters': ThaiGingerFattyAcidsAndEsters,      # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'thai_ginger_flavonoids': ThaiGingerFlavonoids,                           # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'thai_ginger_phenolics': ThaiGingerPhenolics,                             # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'thai_ginger_polysaccharides': ThaiGingerPolysaccharides,                 # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif
'thai_ginger_terpenoids': ThaiGingerTerpenoids                            # Katukoliya Gamage Anuththara Samadhi & Suliman SharifChemical List# of EntriesReferencesAmino Acids20Common KnowledgeEssential Vitamins13Common KnowledgeCommon Organic Solvents42Fulmer, Gregory R., et al. “NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist.”Organometallics, vol. 29, no. 9, May 2010, pp. 2176–79.Open Smiles94OpenSMILES Home Page.http://opensmiles.org/.IUPAC Blue Book (CRC Handbook) 2003333Chemical Rubber Company. CRC Handbook of Chemistry and Physics: A Ready-Reference Book of Chemical and Physical Data Edited by David R. Lide, 85. ed, CRC Press, 2004.Rings in Drugs92Taylor, Richard D., et al. “Rings in Drugs.” Journal of Medicinal Chemistry, vol. 57, no. 14, July 2014, pp. 5845–59. ACS Publications,https://doi.org/10.1021/jm4017625.Phase 2 Hetereocyclic Rings19Broughton, Howard B., and Ian A. Watson. “Selection of Heterocycles for Drug Design.” Journal of Molecular Graphics & Modelling, vol. 23, no. 1, Sept. 2004, pp. 51–58. PubMed,https://doi.org/10.1016/j.jmgm.2004.03.016.Privileged Scaffolds47Welsch, Matthew E., et al. “Privileged Scaffolds for Library Design and Drug Discovery.” Current Opinion in Chemical Biology , vol. 14, no. 3, June 2010, pp. 347–61.PubMed,https://doi.org/10.1016/j.cbpa.2010.02.018.Common Warheads29Gehringer, Matthias, and Stefan A. Laufer. “Emerging and Re-Emerging Warheads for Targeted Covalent Inhibitors: Applications in Medicinal Chemistry and Chemical Biology.”Journal of Medicinal Chemistry , vol. 62, no. 12, June 2019, pp. 5673–724. ACS Publications,https://doi.org/10.1021/acs.jmedchem.8b01153.Common Polymer Repeating Units78Hiorns, R. C., et al. “A brief guide to polymer nomenclature (IUPAC Technical Report).”Pure and Applied Chemistry , vol. 84, no. 10, Oct. 2012, pp. 2167–69.,https://doi.org/10.1351/PAC-REP-12-03-05.Common R Group Replacements499Takeuchi, Kosuke, et al. “R-Group Replacement Database for Medicinal Chemistry.”   Future Science OA , vol. 7, no. 8, Sept. 2021, p. FSO742.   future-science.com (Atypon) ,https://doi.org/10.2144/fsoa-2021-0062.Electrophillic Warheads for Kinases24Petri, László, et al. “An Electrophilic Warhead Library for Mapping the Reactivity and Accessibility of Tractable Cysteines in Protein Kinases.” European Journal of Medicinal Chemistry, vol. 207, Dec. 2020, p. 112836. PubMed,https://doi.org/10.1016/j.ejmech.2020.112836.Privileged Scaffolds for Kinases29Hu, Huabin, et al. “Systematic Comparison of Competitive and Allosteric Kinase Inhibitors Reveals Common Structural Characteristics.” European Journal of Medicinal Chemistry, vol. 214, Mar. 2021, p. 113206. ScienceDirect,https://doi.org/10.1016/j.ejmech.2021.113206.BRaf Inhibitors54Agianian, Bogos, and Evripidis Gavathiotis. “Current Insights of BRAF Inhibitors in Cancer.” Journal of Medicinal Chemistry, vol. 61, no. 14, July 2018, pp. 5775–93. ACS Publications,https://doi.org/10.1021/acs.jmedchem.7b01306.Common Amino Acid Protecting Groups346Isidro-Llobet, Albert, et al. “Amino Acid-Protecting Groups.” Chemical Reviews, vol. 109, no. 6, June 2009, pp. 2455–504. DOI.org (Crossref),https://doi.org/10.1021/cr800323s.Emerging Perfluoroalkyls27Pelch, Katherine E., et al. “PFAS Health Effects Database: Protocol for a Systematic Evidence Map.” Environment International, vol. 130, Sept. 2019, p. 104851. ScienceDirect,https://doi.org/10.1016/j.envint.2019.05.045.Chemicals For Clay Adsorption33Orr, Asuka A., et al. “Combining Experimental Isotherms, Minimalistic Simulations, and a Model to Understand and Predict Chemical Adsorption onto Montmorillonite Clays.” ACS Omega, vol. 6, no. 22, June 2021, pp. 14090–103. PubMed,https://doi.org/10.1021/acsomega.1c00481.Schedule 1 United States Narcotics240ECFR :: 21 CFR Part 1308 - Schedules.Schedule 2 United States Narcotics60ECFR :: 21 CFR Part 1308 - Schedules.Schedule 3 United States Narcotics22ECFR :: 21 CFR Part 1308 - Schedules.Schedule 4 United States Narcotics77ECFR :: 21 CFR Part 1308 - Schedules.Schedule 5 United States Narcotics8ECFR :: 21 CFR Part 1308 - Schedules.Pihkal179Shulgin, Alexander T., and Ann Shulgin. Pihkal: A Chemical Love Story. 1. ed., 8. print, Transform, 2010.Excipients Cimetidine & Acyclovir14Vaithianathan, Soundarya, et al. “Effect of Common Excipients on the Oral Drug Absorption of Biopharmaceutics Classification System Class 3 Drugs Cimetidine and Acyclovir.” Journal of Pharmaceutical Sciences, vol. 105, no. 2, Feb. 2016, pp. 996–1005. PubMed,https://doi.org/10.1002/jps.24643.Nickel Bidendate Phosphine LigandsN/AClevenger, Andrew L., et al. “Trends in the Usage of Bidentate Phosphines as Ligands in Nickel Catalysis.” Chemical Reviews, vol. 120, no. 13, July 2020, pp. 6124–96. DOI.org (Crossref),https://doi.org/10.1021/acs.chemrev.9b00682.HowToLiveLonger4https://github.com/geekan/HowToLiveLongerMonoclonal Antibodies19https://labels.fda.gov/Common Lubricants for Sex38https://exsens-usa.com/blogs/your-body-your-pleasure/lube-lessons-glossary-of-common-sex-lube-ingredientsTainted Sexual Enhancements4FDA Tainted Sexual EnhancementsSalt14OpenFoodFactshttps://github.com/openfoodfactsExsens Sexual Wellness59https://exsens-usa.com/FDA Color Additive List 112https://www.fda.gov/industry/color-additive-inventories/color-additive-status-listFDA Color Additive List 215https://www.fda.gov/industry/color-additive-inventories/color-additive-status-listFDA Color Additive List 316https://www.fda.gov/industry/color-additive-inventories/color-additive-status-listFDA Color Additive List 439https://www.fda.gov/industry/color-additive-inventories/color-additive-status-listFDA Color Additive List 527https://www.fda.gov/industry/color-additive-inventories/color-additive-status-listFDA Color Additive List 629https://www.fda.gov/industry/color-additive-inventories/color-additive-status-listFDA Color Additive List 737https://www.fda.gov/industry/color-additive-inventories/color-additive-status-listConstituents of Cannabis Sativa394Turner, C. E., et al. “Constituents of Cannabis Sativa L. XVII. A Review of the Natural Constituents.” Journal of Natural Products, vol. 43, no. 2, Apr. 1980, pp. 169–234. PubMedPhytocannabinoids111Hanuš, Lumír Ondřej, et al. “Phytocannabinoids: A Unified Critical Inventory.” Natural Product Reports, vol. 33, no. 12, Nov. 2016, pp. 1357–92. PubMed,OrganoPhosphorous Nerve Agents14Mukherjee, Sudisha, and Rinkoo Devi Gupta. “Organophosphorus Nerve Agents: Types, Toxicity, and Treatments.” Journal of Toxicology, vol. 2020, Sept. 2020, p. 3007984.Cengage Bronsted Acids42https://cxp.cengage.com/contentservice/assets/owms01h/references/chemtables/org_chem/pKaTable.htmlChemicals From Biomass17Wittcoff, Harold A., et al. Industrial Organic Chemicals: Wittcoff/Organic Chemicals. John Wiley & Sons, Inc., 2004Drugs From Snake Venom7Oliveira, Ana L., et al. “The Chemistry of Snake Venom and Its Medicinal Potential.” Nature Reviews Chemistry, vol. 6, no. 7, July 2022, pp. 451–69Oral Contraceptives17Coleman, William F. “The Molecules of Oral Contraceptives.” Journal of Chemical Education, vol. 87, no. 7, July 2010, pp. 760–61.Surfactants for Skin36Date, Abhijit A., and Vandana B. Patravale. “Microemulsions: Applications in Transdermal and Dermal Delivery.” Critical Reviews™ in Therapeutic Drug Carrier Systems, vol. 24, no. 6, 2007.LanthiPeptides2Pokhrel, Rudramani, et al. “Molecular Mechanisms of Pore Formation and Membrane Disruption by the Antimicrobial Lantibiotic Peptide Mutacin 1140.” Physical Chemistry Chemical Physics, vol. 21, no. 23, June 2019, pp. 12530–39.Alternative Jet Fuels59Chemical Composition and Fuel Properties of Alternative Jet Fuels :: BioResources.https://bioresources.cnr.ncsu.edu/.Mango Amino Acids19Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073.Mango Phenoloic Acids10Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073.Mango Fatty Acids24Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073.Mango Vitamins10Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073.Mango Flavonoids11Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073.Thai Ginger Cyclic Dipeptides6Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021.Thai Ginger Diaryl Heptanoids6Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021.Thai Ginger Fatty Acids/Esters16Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021.Thai Ginger Flavonoids6Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021.Thai Ginger Phenolics14Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021.Thai Ginger Polysaccharides9Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021.Thai Ginger Terpenoids26Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021.GlobalChemExtensionsInstallationGlobalChemExtensions is going to be distribute via PyPi as saperate modules and as the tree and it's extensions grows we can expand it to other pieces of software
making it accessible to all regardless of what you use. Alternatively, you could have a glance at the source code and copy/paste
it yourself.pipinstall'global-chem[graphing]'pipinstall'global-chem[forcefields]'pipinstall'global-chem[bioinformatics]'pipinstall'global-chem[cheminformatics]'pipinstall'global-chem[quantum_chemistry]'pipinstall'global-chem[development_operations]'pipinstall'global-chem[all]'QuickstartTo conduct PCA Analysis on a list of SMILES in the network:fromglobal_chemimportGlobalChemfromglobal_chem_extensionsimportGlobalChemExtensionsgc=GlobalChem()gc_cheminfo=GlobalChemExtensions().cheminformatics()gc.build_global_chem_network()smiles_list=list(gc.get_node_smiles('pihkal').values())print(f"SMILES:{smiles_list[0]}")gc_cheminfo.node_pca_analysis(smiles_list)A Variety of Tools are available for you to browse and analyze data and with the full list of different applications can be found in the google colab demo or the Gitbook documentation. A demonstration of the data visualization extensions designed with plotly and bokeh are displayed below:Extension ListExtensionDescriptionAppplicationGlobalChem Chemical EntitiesGlobalChem has internal Molecule objects with all common attributes associated and conversion to SMILESforcefieldsGlobalChem Biological EntitiesGlobalChem has internal DNA/RNA/Protein/Molecule objects with all common attributes associated and conversion to SMILESbioinformaticsVisualize DNA/RNA StrandsVisualize DNA and RNA Strands and add labels to thembioinformaticsForceField MoleculesGlobalChem can parse, manipulate, and write CGenFF and GaFF2 files as objectsforcefieldsPDF Generation and ParsingGlobalChem can generate SMILES to PDF and convert the PDF to SMILEScheminformaticsSMILES ValidationGlobalChem has connection to PySMILES, DeepSMILES, PartialSmiles, SELFIES, MolVS for validation of SMILES setscheminformaticsSMILES Protonation StatesGlobalChem can take a set of compounds and predict the protonation states of a SMILES string over a range of pHchemfinformaticsOpen Source Database MonitoringGlobalChem uses Uptime-Cheminformatics to Keep Track of Open Source Chemical Datadevelopment_operationsNetworkx Software AdapterGlobalChem Network can be converted into NetworkX Graph ObjectscheminformaticsSMARTS Pattern ValidationGlobalChem uses the MiniFrag Database to test SMARTS strings accuracy for functional group selectioncheminformaticsPrincipal Component AnalysisGlobalChem can readily interpret SMILES, fingerprint, cluster and apply PCA analysis user can tweak parameterscheminformaticsDrug Design FiltersGlobalChem can filter compounds based on Common Drug Design Filtering RulescheminformaticsDeep Layer Scatter AnalysisTo visualize relations between sets of molecules, GlobalChem offers a parallel coordinate diagram generationcheminformaticsSunbursting Radial AnalysisGlobalChem offers a sunbursting mechanism to allow uses to observe how sets of compounds relate to the common setcheminformaticsGraphing TemplatesGlobalChem offers graphing templates to aid in faster data analysis, currently the only offer is PlotlycheminformaticsCGenFF Dissimilarity ScoreGlobalChem can offer the difference between two molecules based on their Atom TypesforcefieldsOneHot EncodingGlobalChem has it's own one hot encoder and decoder based on the common lists for Machine LearningcheminformaticsSMARTS Pattern IdentifierGlobalChem connects to the SMARTS Plus and can offer visualization into different SMARTS componentscheminformaticsPsi4 ParserOffer parsing of Psi4 Output Files and extracting valuesquantum_chemistryCoordinate StoreA warehouse for coodinates of small molecules for distribution in xyz and zm-matrixquantum_chemistryVisualize Molecular OrbitalsVisualize the Cube Files from Psi4 Output cubepropquantum_chemistryOpen Source Software ComplianceGlobalChemfollows the same principles outlined in part 11 of Title 21 of the Code of Federal Regulations; Electronic Records,
Electronic Signatures (21 CFR Part 11) guidance documentation. Since there are no formal guidelines for how open source software should be handled, we
attempt at completing requirements. The FDA considers part 11 to be applicable to the following criteria of electronic records and howGlobalChemaccomplishes each component:Plausabilitiy:GlobalChemwas built on data that was abstracted from books and papers using reading and redrawing. It adds a component of
IUPAC/SMILES/SMARTS strings to store it electronically which give it's data it's unique component. The records are open sourced
and appropiately version controlled by maintainers of the repository and open source community feedback.GlobalChem's purposes are still unknown as it enters open source deployment. We have built extended functions that live in
a seperate packageGlobalChemExtensionsthat do depend onGlobalChem. Since each version is packaged appropiately, if
reliance on a version is a need then it's software is available onGithubandPyPi. A Standard Operating Procedure (SOP)
can be filed submitted from the extensions utility documentation maintained onGitbook.Validation:GlobalChemfollows Good Automated Manufacturing Practice (GAMP) Category 3 which is "software that is used as installed"
and potentially "configurable".GlobalChemtesting comes from within, the documentation serves as the ultimate test
for functionality because that is what the users will test the most since we rely on open source. A continous integration (CI)
system is also built concomitantly to serve as basic functionality testing of theGlobalChemgraph network. The Data stored
is maintained by experts in the field but subject to change based on community feedback if an error is found.Audit Trail:GlobalChemis version controlled withGitand hosted on Microsoft's platformGithub.GlobalChemfollows a semantic
versioning control of the schemaX1.X2.X3:X1marks formal stable releases with tests and docuementation and mean
big refactoring to the software or in functionality,X2means a new feature is added with or without tests and documentation but
iterates as so.X3means a "hot" fix (something that is a an easy bug), small feature or additional parameter to add to a function
, or iteration to the data.Legacy Systems:GlobalChemhas been operational for nearly 2 years since it's first release with version0.3.0in May 2020.GlobalChemwas built with a full trail in the open source community with each version catalogued and visibility to all. This satisfies
the rules outlines for determining a legacy system. We use community feedback provided from social media platforms (Twitter, Github, LinkedIn)
as documented evidence and justification thatGlobalChemis fit for it's intended use of cheminformatics.Copies of Records:GlobalChemhas records stored onGithubfor the software that can be exported to a variety of formats as provided by
Microsoft. For documentation, it is hosted onGitbookand versioning controlled in accordance to the software. Each "book"
can be exported into Portable Data Format (PDF) appropiate for FDA submission.Record Retention:GlobalChemhas a record of the documentation versioned controlled to a unique id (UUID) that serves as it's identifier
for each iteration stored onGitbook. Each version is stored as markdown files and be converted to PDF, if needed.GlobalChemhas a Mozilla Public License version 2.0.GlobalChemallows you to use the software in your larger work and
extend it with modifications if you wish. The contingency is that if you installGlobalChemand release new software
then you must follow the same principles installed in our license for the open source community.Data CollectionReferences and associatied compound lists are selected based on the interests of the scientific contributors.  This should include consideration of relevance to the scientific community.
The SMILES strings may be abstracted in a variety of methods:For simple molecules one representation of the SMILES can be directly translated using visual
inspection. This is typically appropriate for compounds at the beginning of a reported list that contain the most common denominator rings.For complex molecules the image can be redrawn in the free version of ChemDraw and then translated into SMILES.For sources where the SMILES are written and the IUPAC is not known the SMILES are translated into ChemDraw and the name retrieved.
Note that some of the names may be modified based on human inspection in favor of preferred names.For polymer papers, the site points were omitted from the name and some of the nomenclature adjusted for preferred names
over traditional. For example: 'yl' to mark site points for polymer connections was removed in favor of reduced english complexity.In the case of radicals, some SMILES were adjusted to remove the radical chemical feature as they serve as connection points. However in some cases the radical component was maintained, especially in the case of IUPAC blue book common substituents.SMARTS strings were adapted from the SMILES using RDKit (4).Licensing