chemoinformatics

K-Dense-AI/claude-scientific-skills

A set of ready to use scientific skills for Claude

chembl/chembl_webresource_client

Official Python client for accessing ChEMBL API

weisscharlesj/SciCompforChemists

Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a variety of Python packages including NumPy, SciPy, matplotlib, pandas, seaborn, nmrglue, SymPy, scikit-image, scikit-learn, and others.

Marsilea-viz/marsilea

Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)

scikit-fingerprints/scikit-fingerprints

Scikit-learn compatible library for molecular fingerprints and chemoinformatics

ismorphism/DeepECG

ECG classification programs based on ML/DL methods

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

OSU-NLP-Group/ScienceAgentBench

[ICLR'25] ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery

Mishima-syk/psikit

psi4+RDKit

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

DrugBud-Suite/CADD_Vault

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

arpitnarechania/d3-molecule

D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.

chembience/chembience

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

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.

lhm30/PIDGINv3

Protein target prediction using random forests and reliability-density neighbourhood analysis

metgem/metgem

Calculation and visualization of molecular networks based on t-SNE algorithm

ci-lab-cz/pharmd

MD pharmacophores and virtual screening

Croydon-Brixton/pymol-remote

Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)

Accio/AMIDD

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)