Topic: cheminformatics Goto Github

👇 Here are 607 public repositories matching this topic...

angelruizmoreno / jupyter_dock
cheminformatics,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.
User: angelruizmoreno
molecular-docking autodock autodock-vina ledock mdanalysis rdkit openbabel cheminformatics computational-biology jupyter-notebook

atomscience-org / ampl
cheminformatics,The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Organization: atomscience-org
nci-doe-collaboration-capability python machine-learning math-physics neural-network chemistry-discovery chemistry cheminformatics

awslabs / dgl-lifesci
cheminformatics,Python package for graph neural networks in chemistry and biology
Organization: awslabs
bioinformatics cheminformatics deep-learning dgl drug-discovery geometric-deep-learning graph-neural-networks molecule

benb111 / awesome-small-molecule-ml
cheminformatics,A curated list of resources for machine learning for small-molecule drug discovery
User: benb111
awesome awesome-list bioinformatics cheminformatics drug-discovery machine-learning

calebbell / thermo
cheminformatics,Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
User: calebbell
thermodynamics chemistry cheminformatics chemical-engineering mechanical-engineering viscosity density heat-capacity thermal-conductivity surface-tension

cbouy / mols2grid
cheminformatics,Interactive molecule viewer for 2D structures
User: cbouy
Home Page: https://mols2grid.readthedocs.io
rdkit molecule-viewer visualization python jupyter cheminformatics

cdk / cdk
cheminformatics,The Chemistry Development Kit
Organization: cdk
Home Page: https://cdk.github.io/
code4lib chemistry java cheminformatics bioinformatics blueobelisk

chembl / chembl_webresource_client
cheminformatics,Official Python client for accessing ChEMBL API
Organization: chembl
Home Page: https://www.ebi.ac.uk/chembl/api/data/docs
python rest-client rest chemistry cheminformatics chemoinformatics chembl

chemfiles / chemfiles
cheminformatics,Library for reading and writing chemistry files
Organization: chemfiles
Home Page: http://chemfiles.org
computational-chemistry library files compchem cheminformatics chemistry hacktoberfest

chemosim-lab / prolif
cheminformatics,Interaction Fingerprints for protein-ligand complexes and more
Organization: chemosim-lab
Home Page: https://prolif.readthedocs.io
molecular-dynamics rdkit drug-design docking cheminformatics mdanalysis drug-discovery

datamol-io / datamol
cheminformatics,Molecular Processing Made Easy.
Organization: datamol-io
Home Page: https://docs.datamol.io
python molecule rdkit drug-discovery drug-design molecules cheminformatics medicinal-chemistry

dewberryants / asciimol
cheminformatics,Curses based ASCII molecule viewer for terminals.
User: dewberryants
chemistry cheminformatics molecules visualization ascii

dspsleeporg / smiles-transformer
cheminformatics,Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Organization: dspsleeporg
deep-learning cheminformatics python transformer chemistry pytorch

epam / indigo
cheminformatics,Universal cheminformatics toolkit, utilities and database search tools
Organization: epam
Home Page: http://lifescience.opensource.epam.com
indigo bingo cheminformatics chemistry python dotnet postgresql webassembly java molfile

experimental-design / bofire
cheminformatics,Experimental design and (multi-objective) bayesian optimization.
Organization: experimental-design
Home Page: https://experimental-design.github.io/bofire/
active-learning bayesian-optimization cheminformatics experimental-design multiobjective-optimization

global-chem / global-chem
cheminformatics,A Knowledge Graph of Common Chemical Names to their Molecular Definition
Organization: global-chem
Home Page: https://globalchemistry.org/
python cheminformatics chemoinformatics organic-chemistry graph-algorithms iupac scientific-visualization smiles visualization

gnina / gnina
cheminformatics,A deep learning framework for molecular docking
Organization: gnina
convolutional-neural-networks cheminformatics computational-chemistry molecular-modeling drug-discovery

hsiaoyi0504 / awesome-cheminformatics
cheminformatics,A curated list of Cheminformatics libraries and software.
User: hsiaoyi0504
awesome awesome-list cheminformatics bioinformatics chemistry

isayev / ase_ani
cheminformatics,ANI-1 neural net potential with python interface (ASE)
User: isayev
neural-network deep-learning chemistry cheminformatics schrodinger-equation force-field

isayev / release
cheminformatics,Deep Reinforcement Learning for de-novo Drug Design
User: isayev
deeplearning reinforcement-learning cheminformatics molecular-modeling drug-discovery qsar

keiserlab / e3fp
cheminformatics,3D molecular fingerprints
Organization: keiserlab
3d molecular fingerprint cheminformatics python e3fp

kochgroup / intro_pharma_ai
cheminformatics,A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
Organization: kochgroup
Home Page: https://doi.org/10.1002/ardp.202200628
ai deep-learning instructions machine-learning cheminformatics

kuelumbus / rdkit-pypi
cheminformatics,⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
User: kuelumbus
python pypi python-library rdkit cheminformatics pypi-package

lightaime / deep_gcns_torch
cheminformatics,Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
User: lightaime
graph-neural-networks geometric-deep-learning 3d-point-clouds deep-gcns data-mining pytorch computer-vision bioinformatics cheminformatics social-network science-research deep-learning graph-convolutional-networks

lukasturcani / stk
cheminformatics,A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
User: lukasturcani
chemistry cheminformatics reactions computational-science computational-chemistry materials-science materials-design materials-discoveries materials-screening molecular-structures

matteoferla / fragmenstein
cheminformatics,Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
User: matteoferla
cheminformatics drug-discovery

mcs07 / molvs
cheminformatics,Molecule Validation and Standardization
User: mcs07
Home Page: https://molvs.readthedocs.io/
rdkit python chemistry cheminformatics standardization validation

mcs07 / pubchempy
cheminformatics,Python wrapper for the PubChem PUG REST API.
User: mcs07
Home Page: http://pubchempy.readthedocs.io
python cheminformatics pubchem chemistry

mims-harvard / tdc
cheminformatics,Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Organization: mims-harvard
Home Page: https://tdcommons.ai
machine-learning therapeutics drug-discovery datasets biology chemistry biomedicine bioinformatics cheminformatics deep-learning

mishima-syk / py4chemoinformatics
cheminformatics,Python for chemoinformatics
Organization: mishima-syk
cheminformatics chemoinformatics jupyter python rdkit scikit-learn

mojaie / moleculargraph.jl
cheminformatics,Graph-based molecule modeling toolkit for cheminformatics
User: mojaie
cheminformatics molecular-modeling chemistry toolkit julia julia-language molecule mcs graph

molecularai / aizynthfinder
cheminformatics,A tool for retrosynthetic planning
Organization: molecularai
Home Page: https://molecularai.github.io/aizynthfinder/
monte-carlo-tree-search neural-networks chemical-reactions cheminformatics reaction-informatics astrazeneca

molecularai / reinvent
cheminformatics,
Organization: molecularai
cheminformatics neural-networks astrazeneca reinforcement-learning denovo-design transfer-learning

molecularai / reinvent4
cheminformatics,AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Organization: molecularai
ai cheminformatics chemistry denovo-design generative-ai ml molecule-generation astrazeneca deep-learning neural-networks

molecularai / reinventcommunity
cheminformatics,
Organization: molecularai
cheminformatics neural-networks astrazeneca reinforcement-learning denovo-design transfer-learning jupyter-notebook

oddt / oddt
cheminformatics,Open Drug Discovery Toolkit
Organization: oddt
scoring docking screening python rdkit openbabel cheminformatics

openbabel / openbabel
cheminformatics,Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Organization: openbabel
Home Page: http://openbabel.org/
chemistry chemical-data cheminformatics c-plus-plus chemical-toolbox

partridgejiang / kekule.js
cheminformatics,A Javascript cheminformatics toolkit.
User: partridgejiang
Home Page: http://partridgejiang.github.io/Kekule.js
cheminformatics molecule chemistry javascript

pckroon / pysmiles
cheminformatics,A lightweight python-only library for reading and writing SMILES strings
User: pckroon
cheminformatics hacktoberfest python smiles smiles-strings writing-smiles

pierrehirel / atomsk
cheminformatics,Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
User: pierrehirel
Home Page: https://atomsk.univ-lille.fr
science atomic-design ab-initio file-conversion atomistic-simulations dislocation materials-science cheminformatics polycrystal vasp

rdkit / rdkit
cheminformatics,The official sources for the RDKit library
Organization: rdkit
cheminformatics c-plus-plus python rdkit

rdkit / rdkit-js
cheminformatics,A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Organization: rdkit
Home Page: https://rdkitjs.com
cheminformatics rdkit javascript wasm react npm node-js molecule molecule-viewer molecule-visualization

samoturk / mol2vec
cheminformatics,Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
User: samoturk
cheminformatics machine-learning python

scipipe / scipipe
cheminformatics,Robust, flexible and resource-efficient pipelines using Go and the commandline
Organization: scipipe
Home Page: https://scipipe.org
bioinformatics bioinformatics-pipeline cheminformatics dataflow fbp go golang pipeline scientific-workflows scipipe workflow workflow-engine

senpai-molecular-dynamics / senpai
cheminformatics,Molecular dynamics simulation software
Organization: senpai-molecular-dynamics
Home Page: https://senpaimd.org
molecular-dynamics chemistry molecular-dynamics-simulation simulation science science-research research cheminformatics

topazape / lstm_chem
cheminformatics,Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
User: topazape
chemoinformatics cheminformatics keras python3 machine-learning lstm rnn denovo tensorflow2

uclcheminformatics / scaffoldgraph
cheminformatics,ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Organization: uclcheminformatics
Home Page: https://doi.org/10.1093/bioinformatics/btaa219
rdkit networkx scaffold-networks scaffold-trees cheminformatics murcko fragments molecules scaffolds hiers

weisscharlesj / scicompforchemists
cheminformatics,Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
User: weisscharlesj
chemists scipy numpy python jupyterlab jupyter-notebooks chemistry computing scientific-computing science

wjm41 / molplotly
cheminformatics,add-on to plotly which show molecule images on mouseover!
User: wjm41
plotly-dash data-visualization rdkit cheminformatics molecule-viewer

xuhanliu / drugex
cheminformatics,Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
User: xuhanliu
deep-learning multi-objective-optimization graph-transformer reinforcement-learning cheminformatics