18 results found Sort:

rdkit
rdkit rdkit
881
2.7k
bsd-3-clause
80
The official sources for the RDKit library
rdkit python c-plus-plus cheminformatics
Created 2013-05-12
7,919 commits to master branch, last one a day ago
datamol-io
datamol datamol-io
51
466
apache-2.0
16
Molecular Processing Made Easy.
rdkit python molecule molecules drug-design drug-discovery cheminformatics medicinal-chemistry
Created 2021-02-23
1,462 commits to main branch, last one 4 months ago
oddt
oddt oddt
119
418
bsd-3-clause
22
Open Drug Discovery Toolkit
rdkit python docking scoring openbabel screening cheminformatics
Created 2014-08-20
765 commits to master branch, last one 2 years ago
chemosim-lab
ProLIF chemosim-lab
70
369
apache-2.0
15
Interaction Fingerprints for protein-ligand complexes and more
rdkit docking mdanalysis drug-design drug-discovery cheminformatics molecular-dynamics
Created 2020-01-08
185 commits to master branch, last one 13 days ago
AngelRuizMoreno
Jupyter_Dock AngelRuizMoreno
67
258
mit
12
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
rdkit ledock protein py3dmol autodock openbabel mdanalysis drug-design autodock-vina drug-discovery cheminformatics drug-repurposing jupyter-notebook molecular-docking protein-structure computational-biology
Created 2021-09-10
29 commits to main branch, last one 2 years ago
wjm41
molplotly wjm41
25
241
apache-2.0
2
add-on to plotly which show molecule images on mouseover!
rdkit plotly-dash cheminformatics molecule-viewer data-visualization
Created 2022-02-11
128 commits to main branch, last one 7 months ago
Mishima-syk
py4chemoinformatics Mishima-syk
89
223
other
17
Python for chemoinformatics
rdkit python jupyter scikit-learn cheminformatics chemoinformatics
Created 2018-12-12
301 commits to master branch, last one 3 years ago
maabuu
posebusters maabuu
14
222
bsd-3-clause
3
Plausibility checks for generated molecule poses.
rdkit docking testing molecule-generation
Created 2023-07-13
57 commits to main branch, last one 2 months ago
cbouy
mols2grid cbouy
25
215
apache-2.0
6
Interactive molecule viewer for 2D structures
rdkit python jupyter visualization cheminformatics molecule-viewer
Created 2021-03-17
262 commits to master branch, last one about a year ago
UCLCheminformatics
ScaffoldGraph UCLCheminformatics
37
166
mit
8
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
hiers rdkit murcko networkx chemistry fragments molecules scaffolds scaffold-trees cheminformatics scaffold-networks computational-chemistry
Created 2019-12-10
280 commits to main branch, last one 2 years ago
rdkit
rdkit-js rdkit
36
150
bsd-3-clause
4
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
npm wasm rdkit react node-js molecule javascript drug-discovery cheminformatics molecule-viewer molecule-visualization
Created 2021-05-18
1,026 commits to master branch, last one 2 months ago
RadonPy
RadonPy RadonPy
21
147
bsd-3-clause
4
RadonPy is a Python library to automate physical property calculations for polymer informatics.
psi4 rdkit lammps polymer modeling simulation data-science materials-science data-driven-design molecular-dynamics polymer-simulation polymer-informatics materials-informatics high-throughput-computing molecular-dynamics-simulation
Created 2022-03-17
108 commits to develop branch, last one 10 months ago
kuelumbus
rdkit-pypi kuelumbus
16
130
mit
11
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
pypi rdkit python pypi-package python-library cheminformatics
Created 2021-03-27
271 commits to main branch, last one 3 months ago
Mishima-syk
psikit Mishima-syk
19
96
bsd-3-clause
6
psi4+RDKit
psi rdkit chemistry cheminformatics chemoinformatics quantum-chemistry
Created 2018-09-15
15 commits to master branch, last one 4 years ago
grillazz
fastapi-redis grillazz
10
80
mit
3
Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software
api rdkit redis docker python asyncio fastapi python3 pydantic fastapi-redis
Created 2021-01-11
315 commits to main branch, last one 7 months ago
rvianello
chemicalite rvianello
8
55
bsd-3-clause
5
An SQLite extension for chemoinformatics applications.
rdkit sqlite
Created 2013-04-01
403 commits to master branch, last one 6 months ago
dylanwal
chemistry_drawer dylanwal
4
41
bsd-3-clause
1
Draw molecules with plotly!
rdkit plotly smiles chemical molecule chemistry structure cheminformatics
Created 2022-07-19
34 commits to master branch, last one 2 months ago
Ramprasad-Group
polygnn Ramprasad-Group
6
33
other
2
polyGNN is a Python library to automate ML model training for polymer informatics.
rdkit polymer data-science machine-learning materials-science data-driven-design polymer-informatics graph-neural-network materials-informatics artificial-intelligence
Created 2022-06-01
90 commits to main branch, last one 2 months ago