Molecular descriptors are numerical features of chemical compounds.
OCHEM supports the calculation of many different descriptor packages:
- Adriana.CODE
- alvaDesc
- ALogPS
- CDK
- Chemaxon descriptors
- Chemaxon scaffolds
- Custom descriptors from a file
- Dragon
- ECFP fingerprints
- ESTATE
- Experimental values of other properties
- Functional groups
- GSFrag
- Inductive Descriptors
- ISIDA Fragments
- MERA descriptors
- MERSY descriptors
- MolPrint
- MOPAC-derived descriptors
- OEState
- QNPR
- Silicos-It scaffolds
- Spectrophores
- ToxAlerts
- MAP4
- JPLOGP
- RDKit descriptors
- MOE
- CDDD
- PyDescriptor
- CDK22
- SIRMS
- CDK2
- RDKit additional descriptors
- MORDRED
- MOPAC2016-derived descriptors
You can select one or more descriptor packages to calculate for the same dataset. The calculation time for descriptors depends on many factors including the size of the dataset, the package selected, and the availability of computational resources.
