implement more compound properties
- Dominant language
- TypeScript
- Stars
- 9
- Forks
- 5
- PR merge metrics
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Description
- [ ] 'MolecularFormula'
- [ ] 'MolecularWeight'
- [x] ''CanonicalSMILES'
- [ ] 'IsomericSMILES'
- [x] 'InChI'
- [x] 'InChIKey',
- [ ] 'IUPACName',
- [x] 'XLogP',
- [ ] 'ExactMass',
- [ ] 'MonoisotopicMass',
- [x] 'TPSA',
- [x] 'Complexity',
- [x] 'Charge',
- [x] 'HBondDonorCount',
- [x] 'HBondAcceptorCount',
- [x] 'RotatableBondCount',
- [x] 'HeavyAtomCount',
- [ ] 'IsotopeAtomCount',
- [ ] 'AtomStereoCount',
- [ ] 'DefinedAtomStereoCount',
- [ ] 'UndefinedAtomStereoCount',
- [ ] 'BondStereoCount',
- [ ] 'DefinedBondStereoCount',
- [ ] 'UndefinedBondStereoCount',
- [ ] 'CovalentUnitCount',
- [ ] 'Volume3D',
- [ ] 'ConformerModelRMSD3D',
- [ ] 'ConformerModelRMSD3D',
- [ ] 'XStericQuadrupole3D',
- [ ] 'YStericQuadrupole3D',
- [ ] ''ZStericQuadrupole3D',
- [ ] 'FeatureCount3D',
- [ ] 'FeatureAcceptorCount3D',
- [ ] 'FeatureDonorCount3D',
- [ ] 'FeatureAnionCount3D',
- [ ] 'FeatureCationCount3D',
- [ ] 'FeatureRingCount3D',
- [ ] 'FeatureHydrophobeCount3D',
- [ ] 'EffectiveRotorCount3D',
- [ ] 'ConformerCount3D',
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