| rdkit/rdkit |
2,323 |
|
0 |
21 |
about 2 years ago |
43 |
October 25, 2022 |
938 |
bsd-3-clause |
HTML |
| The official sources for the RDKit library |
| masashitsubaki/molecularGNN_smiles |
182 |
|
0 |
0 |
over 5 years ago |
0 |
|
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. |
| reymond-group/mhfp |
70 |
|
0 |
1 |
about 3 years ago |
13 |
February 16, 2023 |
4 |
mit |
Python |
| Molecular MHFP fingerprints for cheminformatics applications |
| hcji/PyFingerprint |
60 |
|
0 |
0 |
over 2 years ago |
0 |
|
0 |
agpl-3.0 |
Python |
| Python tool for generate fingerprints of a molecule |
| keiserlab/keras-neural-graph-fingerprint |
41 |
|
0 |
0 |
about 7 years ago |
0 |
|
7 |
mit |
Python |
| Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015 |
| nanxstats/Rcpi |
28 |
|
0 |
0 |
almost 3 years ago |
0 |
|
4 |
artistic-2.0 |
R |
| Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery. |
| UnixJunkie/molenc |
17 |
|
0 |
0 |
over 2 years ago |
0 |
|
18 |
bsd-3-clause |
OCaml |
| MolEnc: a molecular encoder using rdkit and OCaml. |
| chemreps/chemreps |
14 |
|
0 |
0 |
over 5 years ago |
0 |
|
8 |
mit |
Python |
| Implementation of various machine learning representations for molecules |
| totient-bio/gatnn-vs |
10 |
|
0 |
0 |
about 5 years ago |
0 |
|
0 |
gpl-3.0 |
Python |
| Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning |
| PatWalters/kmeans |
8 |
|
0 |
0 |
over 4 years ago |
0 |
|
1 |
mit |
Jupyter Notebook |
| K-means clustering |
