Package: leruli
Useleruli.comfrom both command line and within Python code: a convenience wrapper around the correspondingAPI.FeaturesCheminformaticsgraph-to-solvation-energy: Estimate the free energy of solvation in kcal/mol.graph-to-geometry: Returns an approximate 3D geometry from a given graph input.graph-to-formula: Calculates the chemical formula in the Hill system given a graph representation like SMILES.canonical-formula: Expands nested or ill-ordered chemical formulas to conform to the Hill system.)canonical-graph: Returns a canonical version of the input graph-based representation.Chemical spaceformula-to-graphs: Returns a list of up to 12 known molecules that are relevant for the given sum formula.graph-to-name: SMILES string to IUPAC namename-to-graph: IUPAC or trivial name to SMILESComputeformula-to-cost: Estimates the resources required for a single point calculation of a given sum formula and basis set.graph-to-boiling-point: Predicts a boiling point in deg C.graph-to-logD: Predicts logD.graph-to-logP: Predicts logP.graph-to-melting-point: Predicts a melting point in deg C.graph-to-pKa: Predicts the pKa.Imagesgraph-to-image: Renders a molecule as SVG, PNG, or PDFArguments and usage are explainedin the documentation.Examples for command line usage$ leruli name-to-graph acetone
CC(=O)C

$ leruli graph-to-geometry "CC(=O)C"
10
Generated with https://api.leruli.com/latest/references/BCE2020,BEG2019,rdkit/bibtex
C -1.27026192165113 0.14084775426444 0.00476447523142
C 0.02515865734774 -0.50330451875543 -0.42395679691615
C 1.2579793305529 0.10253815475833 0.20100853006798
O 0.07157373218152 -1.42176383766864 -1.19973295254716
H -1.22116019071807 1.21731682582838 -0.14125628889309
H -1.4330436431626 -0.04892803967934 1.06432799065161
H -2.10110516465872 -0.27062142792271 -0.56236052059465
H 1.38126815602784 1.12055904935252 -0.16250100941439
H 2.13759306261 -0.4780527025027 -0.06252115184424
H 1.15199798147051 0.14140874232516 1.28222772425865

$ leruli graph-to-formula "CC(=O)C"
C3H6O

$ leruli graph-to-solvation-energy CC water 298,300,400,200
  Temperature [K]  Energy of solvation [kcal/mol]
-----------------  --------------------------------
              200  N/A
              298  0.8636409650058766
              300  0.902919806812065
              400  1.9950388437192126Examples for usage in PythonLoad the library>>>importleruliGet a SMILES string from a molecule name.>>>leruli.name_to_graph("acetone"){'graph':'CC(=O)C','reference':'wikidata'}Get a geometry for given molecular graph.>>>print(leruli.graph_to_geometry('CC(=O)C',"XYZ")['geometry'])10Generatedwithhttps://api.leruli.com/latest/references/BCE2020,BEG2019,rdkit/bibtexC-1.270261921651130.140847754264440.00476447523142C0.02515865734774-0.50330451875543-0.42395679691615C1.25797933055290.102538154758330.20100853006798O0.07157373218152-1.42176383766864-1.19973295254716H-1.221160190718071.21731682582838-0.14125628889309H-1.4330436431626-0.048928039679341.06432799065161H-2.10110516465872-0.27062142792271-0.56236052059465H1.381268156027841.12055904935252-0.16250100941439H2.13759306261-0.4780527025027-0.06252115184424H1.151997981470510.141408742325161.28222772425865Get the sum formula from a molecular graph.>>>leruli.graph_to_formula("CC=O"){'formula':'C2H4O','reference':'M2013,rdkit'}