MelchorSanchez
Molecules hunter using computers. Computational Chemistry, Cheminformatics and Data Science.
@ZIFODS
MelchorSanchez's Stars
ZhangGroup-MITChemistry/MOFF
Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c01220)
ci-lab-cz/pharmd
MD pharmacophores and virtual screening
mms-fcul/PypKa
A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
bayer-science-for-a-better-life/pKAI
pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
bayer-science-for-a-better-life/phc-gnn
Implementation of the Paper: "Parameterized Hypercomplex Graph Neural Networks for Graph Classification" by Tuan Le, Marco Bertolini, Frank Noé and Djork-Arné Clevert
skalyaanamoorthy/PoseFilter
pymodproject/pymod
PyMod 3 - sequence similarity searches, multiple sequence/structure alignments, and homology modeling within PyMOL.
rdkit/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
compgenomr/book
rxdock/rxdock
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
torchmd/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
LimonadaMD/LimonadaMD
gnina/gnina
A deep learning framework for molecular docking
mwojcikowski/smina
abazabaaa/blogposts
Kohulan/DECIMER-Image-Segmentation
Chemical structure detection and segmentation tool for Journal articles.
e-mayo/mscreen
debbydanwang/IFPscore
IFP-based scoring functions
vaexio/vaex
Out-of-Core hybrid Apache Arrow/NumPy DataFrame for Python, ML, visualization and exploration of big tabular data at a billion rows per second 🚀
cieplinski-tobiasz/smina-docking-benchmark
MorganCThomas/MolScore
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
cytoscape/cytoscape.js
Graph theory (network) library for visualisation and analysis
napoles-uach/stmol
This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.
ljmartin/dockviz
docking visualization with py3dmol and streamlit
conda-forge/fpocket-feedstock
A conda-smithy repository for fpocket.
Mariewelt/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
alanwilter/acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
conda-incubator/condacolab
Install Conda and friends on Google Colab, easily
volkamerlab/ai_in_medicine
schallerdavid/mdscripts
Collection of scripts to run MD simulations.