MelchorSanchez
Molecules hunter using computers. Computational Chemistry, Cheminformatics and Data Science.
@ZIFODS
MelchorSanchez's Stars
molecule-generator-collection/ChemTSv2
Refined and extended version of ChemTS
volkamerlab/maxsmi
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
ur-whitelab/exmol
Explainer for black box models that predict molecule properties
seokhokang/reaction_condition_vae
Generative Modeling to Predict Multiple Suitable Conditions for Chemical Reactions
kamerlinlab/KIF
KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
qped-eu/PythonChecker
Feedback for Python syntax, style and semantic errors
eead-csic-compbio/bioinformatica_estructural
Este material presenta algunos algoritmos para el estudio de la estructura molecular de proteínas y ácidos nucleicos. Introduce problemas (y estrategias para resolverlos) desde la estructura primaria a la cuaternaria. A lo largo hay referencias a artículos y ejercicios que a veces requieren conocimientos de programación.
GrossfieldLab/loos
LOOS: a lightweight object-oriented structure analysis library
whitead/molbloom
Molecular bloom filter tool
brianjimenez/python-course
Python course
arneschneuing/DiffSBDD
A Euclidean diffusion model for structure-based drug design.
paulrobustelli/CHEM101.6
mcnaveen/Cookie-Consent-Banner
Cookie Consent is a JavaScript & CSS Banner for alerting users about the use of cookies on your website. 🛡️
SimoneCnt/ppdx
Build protein-protein complexes and compute binding descriptors
RMeli/gnina-torch
🔥 PyTorch implementation of GNINA scoring function for molecular docking
MolecularAI/reaction_utils
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
gcorso/torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
paiardin/DockingPie
A Consensus Docking Plugin for PyMOL
lotusnprod/lotus-processor
lucagl/MOAD_ligandFinder
A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according to the *valid* ligands found in the binding MOAD database. The ligand can be extracted as a pdb or as a xyz (coordinate) file. Other options such as converting the queried pdb to pqr are available .
josejimenezluna/delfta
Δ-QML for medicinal chemistry
knu-lcbc/RetroTRAE
Retrosynthetic prediction with Atom Environments
MolecularAI/route-distances
Tools and routines to calculate distances between synthesis routes and to cluster them.
meddwl/psearch
3D ligand-based pharmacophore modeling
DrrDom/pmapper
3D pharmacophore signatures and fingerprints
Alexra97/master_thesis
Master's thesis of the Bioinformatics and Biostatistics Master @ Universitat Oberta de Catalunya. Machine Learning for the prediction of the inhibitory activity of small molecules on tumor angiogenesis processes.
cansyl/MDeePred
Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery
sib-swiss/training-collection
Collection of bioinformatics training materials
PatWalters/practical_cheminformatics_posts
Practical Cheminformatics Blog Posts
luost26/3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)