diff --git a/README.md b/README.md index 8b80801..ba30f26 100644 --- a/README.md +++ b/README.md @@ -20,20 +20,29 @@ The first draft for the project was created at the [RDKIT UGM 2022 hackathon](ht ## Implemented -* Transformer Classes - * SmilesToMol - * Desc2DTransformer - * MACCSTransformer - * RDKitFPTransformer +* descriptors + * MolecularDescriptorTransformer +
+* fingerprints + * MorganFingerprintTransformer + * MACCSKeysFingerprintTransformer + * RDKitFingerprintTransformer * AtomPairFingerprintTransformer * TopologicalTorsionFingerprintTransformer - * MorganTransformer + * MHFingerprintTransformer * SECFingerprintTransformer + * AvalonFingerprintTransformer
- -* Utilities +* conversions + * SmilesToMol +
+* standardizer + * Standardizer +
+* utilities * CheckSmilesSanitazion + ## Installation Users can install latest tagged release from pip diff --git a/scikit_mol/fingerprints.py b/scikit_mol/fingerprints.py index 65f0256..81bc43b 100644 --- a/scikit_mol/fingerprints.py +++ b/scikit_mol/fingerprints.py @@ -461,9 +461,9 @@ def __init__(self, nBits:int = 512, isQuery:bool = False, resetVect:bool = False isQuery : bool, optional use the fingerprint for a query structure, by default False resetVect : bool, optional - reset vector, by default False #TODO: only used in GetAvalonFP (not for GetAvalonCountFP) and seems doesn't make difference + reset vector, by default False NB: only used in GetAvalonFP (not for GetAvalonCountFP) bitFlags : int, optional - Substructure fingerprint (32767) or similarity fingerpirnt (15761407) by default 15761407 #TODO: don't understand this parameter, it can also be other integers and result in different fingerprints. + Substructure fingerprint (32767) or similarity fingerprint (15761407) by default 15761407 useCounts : bool, optional If toggled will create the count and not bit-based fingerprint, by default False """