cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.13589676
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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.13848602
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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.13989963
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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.14246393
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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.14560968
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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.14781118
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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.14942779
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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.15100253
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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.15301074
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 (v2.0.0 and higher) is compiled from 11 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification, ChemClass. 

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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.15553218
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 (v2.0.0 and higher) is compiled from 11 categories:
AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo,
SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification, ChemClass.

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 NOT upload these files directly to the MetFrag web
interface, they are too large. The latest updates
will be available in a drop-down menu.
DOI: 10.5281/zenodo.5995886
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.5995945
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.5995960
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.5995990
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.5996053
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"]}