MelchorSanchez
Molecules hunter using computers. Computational Chemistry, Cheminformatics and Data Science.
@ZIFODS
MelchorSanchez's Stars
USEPA/CompTox-PK-CvTdb
HumanExposure/SEEM3RPackage
USEPA/CompTox-ToxCast-tcplFit2
A Concentration-Response Modeling Utility
USEPA/CompTox-ToxCast-tcpl
US EPA's Toxicity Forecaster (ToxCast) Pipeline. More information on the ToxCast program available here: https://www.epa.gov/comptox-tools/toxicity-forecasting-toxcast
USEPA/toxvaldbmain
R package of scripts used to transform data in toxval_source (processed from ToxVal_Stage package) into normalized ToxValDB format.
USEPA/toxvaldbstage
R package for the processing and staging of data sources which will be loaded into the ToxVal database.
forlilab/Ringtail
Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
patrickbryant1/EvoBind
In silico directed evolution of peptide binders with AlphaFold
pankajchopra/togaf
molecularinformatics/roshambo
plinder-org/plinder
Protein Ligand INteraction Dataset and Evaluation Resource
Actelion/openchemlib-knime
Knime nodes using chemical intelligence based on the OpenChemLib framework
Actelion/openchemlib-hyperspace
substructure search in large combinatorial spaces using openchemlib
ScaffoldSplitsOverestimateVS/ScaffoldSplitsOverestimateVS
schwallergroup/augmented_memory
Augmented Memory and Beam Enumeration implementation
theochem/B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
langchain-ai/langchain
🦜🔗 Build context-aware reasoning applications
iusztinpaul/energy-forecasting
🌀 𝗧𝗵𝗲 𝗙𝘂𝗹𝗹 𝗦𝘁𝗮𝗰𝗸 𝟳-𝗦𝘁𝗲𝗽𝘀 𝗠𝗟𝗢𝗽𝘀 𝗙𝗿𝗮𝗺𝗲𝘄𝗼𝗿𝗸 | 𝗟𝗲𝗮𝗿𝗻 𝗠𝗟𝗘 & 𝗠𝗟𝗢𝗽𝘀 for free by designing, building and deploying an end-to-end ML batch system ~ 𝘴𝘰𝘶𝘳𝘤𝘦 𝘤𝘰𝘥𝘦 + 2.5 𝘩𝘰𝘶𝘳𝘴 𝘰𝘧 𝘳𝘦𝘢𝘥𝘪𝘯𝘨 & 𝘷𝘪𝘥𝘦𝘰 𝘮𝘢𝘵𝘦𝘳𝘪𝘢𝘭𝘴
miguelgondu/minimal_vae_on_selfies
A minimal implementation of a VAE on molecules, encoded as SELFIES
masashitsubaki/molecularGNN_smiles
The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.
pschwllr/MolecularTransformer
Academich/reagents
Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
DrugAI/ACNet
openkinome/kinodata
Collection of scripts / notebooks to reliably select datasets
PegoraroL/ALPERC
Fraunhofer-ITMP/Pharmaceutical-patent-landscaping
Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug discovery perspective"
choderalab/espaloma_charge
Standalone charge assignment from Espaloma framework.
kjappelbaum/gptchem
I2PC/scipion-docker
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.