MelchorSanchez
Molecules hunter using computers. Computational Chemistry, Cheminformatics and Data Science.
@ZIFODS
MelchorSanchez's Stars
jsme-editor/jsme-editor.github.io
lmc-uab/hORMdb
ciccalab/sysSVM2
New version of sysSVM, for pan-cancer use
URV-cheminformatics/VHELIBS
Validation HElper for LIgands and Binding Sites
URV-cheminformatics/DecoyFinder
A tool that helps finding decoy molecules for a given target, provided a set of active molecules.
zinph/AI_networks
zinph/NetBuilder
Create fully connected neural networks that can be trained in just a few lines of code
zinph/ChemX
Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures of target compound with those found in other synthetic molecules.
zinph/pks-enumerator
PKS Enumerator is a cheminformatics tool to generate virtual chemical libraries of macrocycles or macrolides. The innovation of our enumeration approach relies on its ability to create extremely large and diverse chemical libraries by manipulating and constraining key structural parameters of the enumerated compounds, such as the type, number, and redundancy of structural motifs in each compound or the overall diversity of the library.
reymond-group/RAscore
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
sschmeier/elearningcollection
A collection of random and not so random online learning materials for biology, computation, and bioinformatics
harvardinformatics/learning-bioinformatics-at-home
resources for learning bioinformatics
bioinf-biotec/labs_bioinf
Acá encontrarás todos los laboratorios en que vamos a trabajar en el curso de bioinformática para biotecnología y biología (BIOL311)
yuchenlin/rebiber
A simple tool to update bib entries with their official information (e.g., DBLP or the ACL anthology).
zenml-io/zenml
ZenML 🙏: The bridge between ML and Ops. https://zenml.io.
sergio-marti/qm3
QMCube: An all-purpose suite for multiscale QM/MM calculations
oddt/rfscorevs
RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
soedinglab/MMseqs2
MMseqs2: ultra fast and sensitive search and clustering suite
drorlab/pensa
PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
MCompChem/fep-benchmark
Benchmark set for relative free energy calculations.
deepchem/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Pymol-Scripts/Pymol-script-repo
Collected scripts for Pymol
ptocca/VennABERS
Fast implementation of Venn-ABERS probabilistic predictors
zdelrosario/data-science-curriculum
Discngine/fpocket
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).
rdk/p2rank
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
gaogaotiantian/viztracer
VizTracer is a low-overhead logging/debugging/profiling tool that can trace and visualize your python code execution.
MolecularAI/deep-molecular-optimization
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
MolecularAI/Reinvent
MolecularAI/aizynthfinder
A tool for retrosynthetic planning