Statements (78)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
cheminformatics toolkit |
| gptkbp:developer |
Greg Landrum
|
| gptkbp:firstReleased |
2006
|
| gptkbp:hasFeature |
visualization tools
parallel processing chemical reactions integration with Jupyter integration with scikit-learn integration with KNIME integration with PostgreSQL integration with Pandas molecule property prediction pharmacophore modeling molecular fragmentation 3D structure generation chemical reaction enumeration conformer generation molecular alignment molecular descriptors molecular similarity molecule 3D coordinate generation molecule canonicalization molecule clustering molecule conformer generation molecule depiction molecule descriptor calculation molecule drawing molecule editing molecule enumeration molecule filtering molecule fingerprinting molecule property calculation molecule reaction 3D coordinate generation molecule reaction clustering molecule reaction conformer generation molecule reaction depiction molecule reaction descriptor calculation molecule reaction drawing molecule reaction editing molecule reaction enumeration molecule reaction filtering molecule reaction fingerprinting molecule reaction handling molecule reaction property calculation molecule reaction property prediction molecule reaction similarity calculation molecule reaction similarity search molecule reaction substructure search molecule reaction visualization molecule sanitization molecule similarity calculation molecule similarity search molecule standardization molecule substructure search molecule visualization stereochemistry handling substructure highlighting substructure matching |
| https://www.w3.org/2000/01/rdf-schema#label |
RDKit
|
| gptkbp:license |
gptkb:BSD_License
|
| gptkbp:programmingLanguage |
gptkb:Python
gptkb:C++ |
| gptkbp:repository |
https://github.com/rdkit/rdkit
|
| gptkbp:supportsFormat |
gptkb:SMARTS
gptkb:SDF gptkb:InChI SMILES Molfile |
| gptkbp:usedFor |
substructure searching
chemical structure processing cheminformatics education descriptor calculation molecular fingerprinting molecular informatics |
| gptkbp:website |
https://www.rdkit.org/
|
| gptkbp:bfsParent |
gptkb:SMARTS
|
| gptkbp:bfsLayer |
7
|