Skip to content

Commit

Permalink
Updated fingerprints docstring and README
Browse files Browse the repository at this point in the history
  • Loading branch information
EBjerrum committed May 6, 2023
1 parent 8f065a2 commit 0151a91
Show file tree
Hide file tree
Showing 2 changed files with 19 additions and 10 deletions.
25 changes: 17 additions & 8 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -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
<br>
* fingerprints
* MorganFingerprintTransformer
* MACCSKeysFingerprintTransformer
* RDKitFingerprintTransformer
* AtomPairFingerprintTransformer
* TopologicalTorsionFingerprintTransformer
* MorganTransformer
* MHFingerprintTransformer
* SECFingerprintTransformer
* AvalonFingerprintTransformer
<br>

* Utilities
* conversions
* SmilesToMol
<br>
* standardizer
* Standardizer
<br>
* utilities
* CheckSmilesSanitazion


## Installation
Users can install latest tagged release from pip

Expand Down
4 changes: 2 additions & 2 deletions scikit_mol/fingerprints.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
"""
Expand Down

0 comments on commit 0151a91

Please sign in to comment.