Pinned Repositories
2d-pharmacophore-search
simple rdkit script
3DGCN
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
3Dmol.js
WebGL accelerated JavaScript molecular graphics library
ActiveLearning
aidd-workshops
This repository contains setup instructions and the notebooks for the AI in drug discovery workshops
alphaflow
AlphaFold Meets Flow Matching for Generating Protein Ensembles
Chemception
CNN model based on Google Inception model to predict regression values of regression values of Tetrahymena pyriformis IGC50 from 2D images of molcules
ChemPredict
Predict chemical reactions
CYP
CYP prediction
mlddec
CHEMPHY's Repositories
CHEMPHY/CYP
CYP prediction
CHEMPHY/ChemPredict
Predict chemical reactions
CHEMPHY/2d-pharmacophore-search
simple rdkit script
CHEMPHY/AutoRR
Chemical fragment attach for lead optimization
CHEMPHY/awesome-cheminformatics
A curated list of awesome Cheminformatics libraries and software.
CHEMPHY/BBB_predictor
CHEMPHY/bulk-data-tools
Tools for working with USPTO bulk data product offerings.
CHEMPHY/cadd-grc-2014
Computer Aided Drug Discovery (CADD) GRC 2013 - slides, references, and examples
CHEMPHY/CAOS
Main repository for the CAOS language.
CHEMPHY/ccf
Code for the OOMMPPAA and WONKA projects
CHEMPHY/ChemSpiPy
Python wrapper for the ChemSpider API
CHEMPHY/CROCK
A very simple clone for Gaussian superimposition (ROCS-like)
CHEMPHY/CypRules
KNIME implementation of CypRules http://cyprules.cmdm.tw/
CHEMPHY/drugbank
User-friendly extensions of the DrugBank database
CHEMPHY/HERG-QSAR
Using RDKIT and SciKit-Learn to analyse Herg data from Chembl
CHEMPHY/Lilly-Medchem-Rules
Implementation of Lilly Medchem Rules - J Med Chem 2012
CHEMPHY/logBB_classification
CHEMPHY/matplotlib-gallery
Examples of matplotlib codes and plots
CHEMPHY/Molecular-Pathways-from-molecular-similarity
Can we reconstruct a (biosynthetic) reaction pathway simply from the structures.
CHEMPHY/new_logBB_classification
CHEMPHY/openmolDB
Django based chemical database/inventory
CHEMPHY/osra
OSRA source from http://cactus.nci.nih.gov/osra/
CHEMPHY/PK_predict
Predict small molecules's clearance, half-life, distribution of volume and mean residence time.
CHEMPHY/PPB
Plasma Protein Binding Rate Prediction Software
CHEMPHY/PubChemPy
Python wrapper for the PubChem PUG REST API.
CHEMPHY/QADMET
GUI of ADMET prediction
CHEMPHY/qsar-tools
Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
CHEMPHY/RDKit-Cats2D
Modification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.
CHEMPHY/superatoms
Public repository of chemistry aliases (aka "superatom") and SMILES expansions
CHEMPHY/xcurator
Semi-Structured Data to Linked Data