The official sources for the RDKit library
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Updated
May 24, 2024 - HTML
The official sources for the RDKit library
🔬📚 Galaxy Tool wrappers
This repository is the collection point of reference data for the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
Unified machine learning model for predicting polymer properties through human language instructions
Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
My personal website, served at https://cthoyt.com
A software for analysis and fast virtual screen of KEGG_DRUG molecular database of accepted drugs classificated by ATC codes
LabIMotion Schema provides a contract for the Template used and details the properties, types, and other constraints that the Template should have.
The Website of the Ramiréz Lab
Some scripts (mainly Python 3) which I made during my studies of Bioinformatics at University of Chemistry and Technology in Prague (http://www.vscht.cz/?jazyk=en)
A set of utilities to help students with biological calculations. Offline capabilities included.
Course hometasks & additional links/materials on "Programming foundations for chemistry problems solving" - ITMO University, 2017 (some materials might be in Russian)
Web-based chemistry e-learning tool to test molecular geometry knowledge
pytcpl is a streamlined Python package that incorporates the levels 4 to 6 of tcpl+tcplFit2, providing concentration-response curve fitting and hit-calling. It utilizes the Invitrodb version 4.1 release (September 21, 2023) as backend database.
Cheminformatics & pharmaceutical research blog
"free style" reannalysis of Ahneman et al using latest ml/xai modalities. super rough, but fun.
Template to generate TMAP from SMILES
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