Local MCP server that offloads file reads, edits, and writes to a local Ollama model, keeping code out of Claude's context and reducing token usage.

llm agent for drug discovery

Molecular Annotation and Recognition for Curating Unravelled Structures

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

ChemAudit helps researchers validate, standardize, and assess the quality of chemical structures before using them in machine learning models or chemical databases. Upload individual molecules or b…

Chemical structure detection and segmentation tool for Journal articles.

Configs and patches for Divested-WRT

Chris Titus Tech's Windows Utility - Install Programs, Tweaks, Fixes, and Updates

This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections …

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Code to analyze SAR datasets for Nonadditivity

Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software

Massively multitask stacked model for predicting activity of thousands of biological assays

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Deep Reinforcement Learning for de-novo Drug Design

Conformer multi-instance machine Learning

3D molecular fingerprints

Synthetic Patient Population Simulator

Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"

Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

A hyperparameter optimization framework

DNA encoded library information quality control

A collection of preprepared reactions for RDKit

DECL-Gen is a toolkit for DNA encoded library to provide the ability to create combinatorial libraries *in situ* and to easily evaluate next generation sequencing results comming from library enric…

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

Virtual screening on PriA-SSB with the AMS and Enamine REAL libraries