Project Name	Stars	Packages Using This	Most Recent Commit	Total Releases	Latest Release	Open Issues	License	Language
Rdkit	2,323	21	3 months ago	43	October 25, 2022	938	bsd-3-clause	HTML
The official sources for the RDKit library
Moleculargnn_smiles	182		3 years ago			5	apache-2.0	Python
The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.
Mhfp	70	1	a year ago	13	February 16, 2023	4	mit	Python
Molecular MHFP fingerprints for cheminformatics applications
Pyfingerprint	60		5 months ago				agpl-3.0	Python
Python tool for generate fingerprints of a molecule
Keras Neural Graph Fingerprint	41		5 years ago			7	mit	Python
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
Rcpi	28		9 months ago			4	artistic-2.0	R
Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.
Molenc	17		4 months ago			18	bsd-3-clause	OCaml
MolEnc: a molecular encoder using rdkit and OCaml.
Chemreps	14		3 years ago			8	mit	Python
Implementation of various machine learning representations for molecules
Gatnn Vs	10		3 years ago				gpl-3.0	Python
Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
Kmeans	8		3 years ago			1	mit	Jupyter Notebook
K-means clustering

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Rdkit ⭐ 2,323

The official sources for the RDKit library

dependent packages 21total releases 43most recent commit 3 months ago

Moleculargnn_smiles ⭐ 182

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

most recent commit 3 years ago

Mhfp ⭐ 70

Molecular MHFP fingerprints for cheminformatics applications

dependent packages 1total releases 13most recent commit a year ago

Pyfingerprint ⭐ 60

Python tool for generate fingerprints of a molecule

most recent commit 5 months ago

Keras Neural Graph Fingerprint ⭐ 41

Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

most recent commit 5 years ago

Rcpi ⭐ 28

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

most recent commit 9 months ago

Molenc ⭐ 17

MolEnc: a molecular encoder using rdkit and OCaml.

most recent commit 4 months ago

Chemreps ⭐ 14

Implementation of various machine learning representations for molecules

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Gatnn Vs ⭐ 10

Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning

most recent commit 3 years ago

Kmeans ⭐ 8

K-means clustering

most recent commit 3 years ago

Suggest An Alternative To PyFingerprint

Alternative Project Comparisons

Pyfingerprint vs Rdkit

Pyfingerprint vs Moleculargnn_smiles

Pyfingerprint vs Mhfp

Pyfingerprint vs Keras Neural Graph Fingerprint

Pyfingerprint vs Rcpi

Pyfingerprint vs Molenc

Pyfingerprint vs Chemreps

Pyfingerprint vs Gatnn Vs

Pyfingerprint vs Kmeans

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