MelchorSanchez
Molecules hunter using computers. Computational Chemistry, Cheminformatics and Data Science.
@ZIFODS
MelchorSanchez's Stars
tekpinar/correlationplus
A Python package to calculate, visualize and analyze correlation maps of proteins.
awslabs/dgl-lifesci
Python package for graph neural networks in chemistry and biology
Laboratoire-de-Chemoinformatique/Synt-On
Open-source tool for synthons-based library design.
learningmatter-mit/peptimizer
Peptide optimization with Machine Learning
forlilab/Meeko
Interfacing RDKit and AutoDock
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
AngelRuizMoreno/Jupyter_Dock
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.
LLNL/MemSurfer
MemSurfer is a software tool to compute bilayer membrane surfaces.
mims-harvard/TDC
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
life4/textdistance
📐 Compute distance between sequences. 30+ algorithms, pure python implementation, common interface, optional external libs usage.
duartegroup/autodE
automated reaction profile generation
3dmol/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
wells-wood-research/BAlaS
Source code for the BUDE Alanine Scan web application.
judyboon/drugCIPHER
A linear regression framework to predict drug target
IanAWatson/Lilly-Medchem-Rules
Implementation of Lilly Medchem Rules - J Med Chem 2012
Faezov/PDBrenum
OpenChemistry/avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
reymond-group/MLpeptide
Machine Learning Designs Non-Hemolytic Antimicrobial Peptides
ccsb-scripps/AutoDock-Vina
AutoDock Vina
NIEHS/OPERA
Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.
Mishima-syk/psikit
psi4+RDKit
BioPandas/biopandas
Working with molecular structures in pandas DataFrames
bioexcel/biobb_md
Biobb_md is the Biobb module collection to perform molecular dynamics simulations.
czodrowskilab/VSFlow
deGrootLab/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
drorlab/GPCR-mining
Functions to scrape GPCR data from the web.
bbarad/bbarad.github.io
Personal Webpage
pamoroso/free-python-books
Python books free to read online or download
mgalardini/chembl_tools
Small scripts to make the most of the ChEMBL API
chembl/chembl_webresource_client
Official Python client for accessing ChEMBL API