cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.5996070
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.5996098
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.6282707
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.6383860
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.6503754
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.6586578
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.6759151
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.6936117
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.7025297
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.7142160
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.7261187
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.7364484
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.7498611
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}
DOI: 10.5281/zenodo.7576412
title: PubChemLite for Exposomics

description: This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of PubChem selected from major categories of the Table of Contents page at the PubChem Classification Browser, described in DOI:10.1186/s13321-021-00489-0. PubChemLite for Exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification. PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The `AnnoTypeCount' term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used `as is' as localCSV for MetFrag Command Line.
description: These files can be used "as is" for MetFrag (command line) and other high throughput workflows. Please do <b>NOT</b> <em>upload</em> these files directly to the MetFrag web interface, they are too large. The latest updates will be available in a drop-down menu.
description: {"references": ["Schymanski, E.L., Kondi\u0107, T., Neumann, S. et al. Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag. J Cheminform 13, 19 (2021). https://doi.org/10.1186/s13321-021-00489-0"]}