The official sources for the RDKit library
-
Updated
Mar 26, 2021 - HTML
#
cheminformatics
Here are 284 public repositories matching this topic...
dlf57
commented
Mar 12, 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics
machine-learning
bioinformatics
chemistry
cheminformatics
biology
drug-discovery
datasets
biomedicine
therapeutics
-
Updated
Mar 26, 2021 - Jupyter Notebook
The Chemistry Development Kit
-
Updated
Mar 19, 2021 - Java
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemistry
cheminformatics
physics
molecule
thermodynamics
chemical-engineering
mechanical-engineering
viscosity
density
heat-capacity
thermal-conductivity
surface-tension
combustion
environmental-engineering
solubility
vapor-pressure
equation-of-state
process-simulation
-
Updated
Mar 25, 2021 - Python
A curated list of Cheminformatics libraries and software.
-
Updated
Dec 26, 2020
Deep Reinforcement Learning for de-novo Drug Design
-
Updated
Mar 4, 2019 - Jupyter Notebook
Python package for graph neural networks in chemistry and biology
bioinformatics
deep-learning
cheminformatics
molecule
drug-discovery
geometric-deep-learning
graph-neural-networks
dgl
-
Updated
Mar 26, 2021 - Python
A deep learning framework for molecular docking
cheminformatics
computational-chemistry
drug-discovery
convolutional-neural-networks
molecular-modeling
-
Updated
Mar 23, 2021 - C++
Python wrapper for the PubChem PUG REST API.
-
Updated
Apr 18, 2020 - Python
Official Python client for accessing ChEMBL API.
-
Updated
Aug 27, 2020 - Python
A Javascript cheminformatics toolkit.
-
Updated
Mar 21, 2021 - JavaScript
Universal cheminformatics libraries, utilities and database search tools
python
java
windows
macos
linux
elasticsearch
c-plus-plus
chemistry
cheminformatics
dotnet
postgresql
oracle
webassembly
emscripten
microsoft-sql-server
mingw
bingo
indigo
-
Updated
Mar 26, 2021 - C++
ANI-1 neural net potential with python interface (ASE)
-
Updated
Dec 14, 2020 - Python
Python for chemoinformatics
-
Updated
Feb 12, 2020 - Jupyter Notebook
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
-
Updated
Dec 19, 2019 - Python
A tool for retrosynthetic planning
cheminformatics
neural-networks
monte-carlo-tree-search
chemical-reactions
astrazeneca
reaction-informatics
-
Updated
Mar 4, 2021 - Python
lukasturcani
commented
Oct 31, 2020
doctests will actually run the code-blocks and ensure that you get the expected output. This should prevent documentation from going out of date or having silly typos.
Library for reading and writing chemistry files
-
Updated
Mar 25, 2021 - C++
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
-
Updated
Nov 7, 2020 - Jupyter Notebook
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
-
Updated
Mar 24, 2021 - Jupyter Notebook
-
Updated
Mar 25, 2021 - HTML
-
Updated
Mar 1, 2021 - Python
Python wrapper for the ChemSpider API
-
Updated
Sep 9, 2018 - Python
chemical graph theory library for JavaScript
-
Updated
May 30, 2017 - JavaScript
Molecule Validation and Standardization
-
Updated
Apr 16, 2020 - Python
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
fragments
chemistry
cheminformatics
networkx
computational-chemistry
rdkit
molecules
scaffolds
murcko
scaffold-networks
scaffold-trees
hiers
-
Updated
Mar 15, 2021 - Python
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
-
Updated
May 18, 2017 - Python
Improve this page
Add a description, image, and links to the cheminformatics topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the cheminformatics topic, visit your repo's landing page and select "manage topics."
Would be nice if the component would create any directory that it is supposed to write the output to if it doesn't already exist