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Jun 3, 2022 - HTML
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cheminformatics
Here are 397 public repositories matching this topic...
The official sources for the RDKit library
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
data-mining
bioinformatics
computer-vision
cheminformatics
social-network
pytorch
3d-point-clouds
science-research
geometric-deep-learning
graph-neural-networks
deep-gcns
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Feb 16, 2022 - Python
dlf57
commented
Mar 12, 2021
Open
New PROTACs dataset
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kexinhuang12345
commented
Sep 30, 2021
Describe the problem
PROTACs are a class of therapeutics that flag target proteins to a cell's waste disposal system, instead of the traditional binding to targets. It has been very promising due to its ability to tackle undruggable targets. However, problems still exist, such as designing the PROTACs, measure the degradability, understand the mechanism. A recent paper https://www.biorxiv.org
Python package for graph neural networks in chemistry and biology
bioinformatics
deep-learning
cheminformatics
molecule
drug-discovery
geometric-deep-learning
graph-neural-networks
dgl
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Apr 30, 2022 - Python
A curated list of Cheminformatics libraries and software.
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Mar 14, 2022
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
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May 24, 2022 - Python
The Chemistry Development Kit
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Jun 4, 2022 - Java
Curses based ASCII molecule viewer for linux terminals.
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May 31, 2022 - Python
A deep learning framework for molecular docking
cheminformatics
computational-chemistry
drug-discovery
convolutional-neural-networks
molecular-modeling
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May 22, 2022 - C++
Official Python client for accessing ChEMBL API.
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May 13, 2022 - Python
Deep Reinforcement Learning for de-novo Drug Design
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Dec 8, 2021 - Jupyter Notebook
A tool for retrosynthetic planning
cheminformatics
neural-networks
monte-carlo-tree-search
chemical-reactions
astrazeneca
reaction-informatics
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Jun 2, 2022 - Python
Python wrapper for the PubChem PUG REST API.
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Jan 10, 2022 - Python
Universal cheminformatics toolkit, utilities and database search tools
python
java
chemistry
cheminformatics
dotnet
postgresql
oracle
webassembly
microsoft-sql-server
bingo
indigo
smiles
smarts
inchi
molfile
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Jun 5, 2022 - C++
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Jun 1, 2022 - Python
A Javascript cheminformatics toolkit.
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May 6, 2022 - JavaScript
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
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May 29, 2021 - Python
ANI-1 neural net potential with python interface (ASE)
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Dec 14, 2020 - Python
Python for chemoinformatics
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Jun 26, 2021 - Jupyter Notebook
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
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Apr 8, 2022 - Jupyter Notebook
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
chemistry
cheminformatics
molecular-structures
computational-chemistry
reactions
materials-science
molecular-evolution
computational-science
molecular-modeling
materials-screening
materials-discoveries
materials-design
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May 23, 2022 - Python
Molecular Manipulation Made Easy.
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Jun 3, 2022 - Python
Graph-based molecule modeling toolkit for cheminformatics
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Mar 5, 2022 - Julia
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.
cheminformatics
protein-structure
jupyter-notebook
computational-biology
protein
drug-discovery
drug-repurposing
rdkit
openbabel
drug-design
mdanalysis
autodock
ledock
molecular-docking
autodock-vina
py3dmol
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May 23, 2022 - Jupyter Notebook
Interactive molecule viewer for 2D structures
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May 29, 2022 - Python
add-on to plotly which show molecule images on mouseover!
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Jun 1, 2022 - Python
Library for reading and writing chemistry files
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May 31, 2022 - C++
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