chemoinformatics
There are 210 repositories under chemoinformatics topic.
ysig/GraKeL
A scikit-learn compatible library for graph kernels
chembl/chembl_webresource_client
Official Python client for accessing ChEMBL API
Marsilea-viz/marsilea
Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)
ismorphism/DeepECG
ECG classification programs based on ML/DL methods
scikit-fingerprints/scikit-fingerprints
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
DrrDom/crem
CReM: chemically reasonable mutations framework
Mishima-syk/py4chemoinformatics
Python for chemoinformatics
Global-Chem/global-chem
A Knowledge Graph of Common Chemical Names to their Molecular Definition
BioSystemsUM/DeepMol
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
jajupmochi/graphkit-learn
A python package for graph kernels, graph edit distances, and graph pre-image problem.
MolecularAI/DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
topazape/LSTM_Chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
joofio/py4chemoinformatics
Python for chemoinformatics
DrrDom/pmapper
3D pharmacophore signatures and fingerprints
Mishima-syk/psikit
psi4+RDKit
OSU-NLP-Group/ScienceAgentBench
[ICLR'25] ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery
molinfo-vienna/CDPKit
The Chemical Data Processing Toolkit
zotko/xyz2graph
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
BALL-Project/ball
The Biochemical Algorithms Library
xieguigang/mzkit
Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.
PaccMann/chemical_representation_learning_for_toxicity_prediction
Chemical representation learning paper in Digital Discovery
chembl/GLaDOS
Web Interface for ChEMBL @ EMBL-EBI
ManzoorElahi/organic-chemistry-reaction-prediction-using-NMT
organic chemistry reaction prediction using NMT with Attention
topazape/molecular-VAE
Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
chembience/chembience
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
arpitnarechania/d3-molecule
D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
lhm30/PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
qcscine/molassembler
Chemoinformatics toolkit with support for inorganic molecules
syngenta/linchemin
Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface to several Computer-Aided Synthesis Prediction tools, allowing users to devise and calculate metrics on predicted Chemical Synthetic Routes.
ci-lab-cz/pharmd
MD pharmacophores and virtual screening
metgem/metgem
Calculation and visualization of molecular networks based on t-SNE algorithm
Accio/AMIDD
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
lhm30/PIDGINv2
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
PaccMann/paccmann_datasets
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/