richlewis42 /
scikit-chem
| ⇢ | B | Mol added | |
| ⇢ | A | ChemicalObject added | |
| ⇢ | A | AbstractTargetPredictionAlgorithm added | |
| ⇢ | A | MACCSKeysFingerprinter added | |
| ⇢ | A | ErGFingerprinter added | |
| ⇢ | A | Fingerprinter added | |
| ⇢ | A | TopologicalTorsionFingerprinter added | |
| ⇢ | A | RDKFingerprinter added | |
| ⇢ | A | FeatureInvariantsFingerprinter added | |
| ⇢ | A | FusionFingerprinter added | |
| ⋮ | view more | ||
| A | ↛ | skchem.core.Mol removed | |
| A | ↛ | skchem.target_prediction.PIDGIN removed | |
| A | ↛ | skchem.core.Conformer removed | |
| A | ↛ | skchem.target_prediction.AbstractTargetPredictionA... removed | |
| A | ↛ | skchem.core.Bond removed | |
| A | ↛ | skchem.descriptors.AtomFeatureCalculator removed | |
| A | ↛ | skchem.descriptors.Fingerprinter removed | |
| A | ↛ | skchem.core.Point3D removed | |
| A | ↛ | skchem.core.Atom removed | |
| A | ↛ | skchem.core.ChemicalObject removed | |
| ⋮ | view more | ||
| ⇢ | F | read_sdf() added | |
| ⇢ | F | read_smiles() added | |
| ⇢ | C | FusionFingerprinter.transform() added | |
| ⇢ | B | write_sdf() added | |
| ⇢ | B | skchemize() added | |
| ⇢ | B | Mol._to_dict_chemdoodle() added | |
| ⇢ | B | Mol.atom_props() added | |
| ⇢ | B | bedroc_score() added | |
| ⇢ | B | MorganFingerprinter._transform() added | |
| ⇢ | B | AtomPairFingerprinter._transform() added | |
| ⋮ | view more | ||
| F | ↛ | skchem.io.read_smiles() removed | |
| F | ↛ | skchem.io.read_sdf() removed | |
| B | ↛ | skchem.descriptors.skchemize() removed | |
| B | ↛ | skchem.core.Mol._to_dict_chemdoodle() removed | |
| B | ↛ | skchem.bedroc_score() removed | |
| A | ↛ | skchem.target_prediction.AbstractTargetPredictionA... removed | |
| A | ↛ | skchem.core.bind_constructor() removed | |
| A | ↛ | skchem.target_prediction.AbstractTargetPredictionA... removed | |
| A | ↛ | skchem.descriptors.Fingerprinter.calculate() removed | |
| A | ↛ | skchem.target_prediction.AbstractTargetPredictionA... removed | |
| ⋮ | view more | ||
