Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery
☆17Jul 12, 2024Updated last year
Alternatives and similar repositories for vexo
Users that are interested in vexo are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 …☆36Dec 21, 2025Updated 3 months ago
- ☆51Mar 24, 2025Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- BitBIRCH clustering algorithm☆122Oct 21, 2025Updated 5 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆91Jun 3, 2025Updated 9 months ago
- ☆14Jul 5, 2022Updated 3 years ago
- Agentic framework for computational chemistry and materials science workflows☆82Mar 16, 2026Updated last week
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated 11 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆24Updated this week
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- MCP server that enables language models to interact with RDKit through natural language☆37Feb 9, 2026Updated last month
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- App for serotonergic targets☆12Jan 8, 2026Updated 2 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 11 months ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆63Updated this week
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- LillyMol Public Code☆16Mar 12, 2026Updated 2 weeks ago
- ☆28Oct 27, 2021Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Standard Database for Drug Repositioning☆19Jul 28, 2017Updated 8 years ago
- This repository contains the inference, model and tokenizer code for the Molecular Fingerprinting model MFBERT.☆12Nov 8, 2021Updated 4 years ago
- ☆54Jan 17, 2026Updated 2 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 7 months ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆11Feb 1, 2025Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 7 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆315Oct 8, 2025Updated 5 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 10 months ago
- ☆14Dec 7, 2024Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆16Feb 12, 2026Updated last month
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆26Jan 25, 2023Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Molecular Library Toolbox☆65Mar 6, 2026Updated 3 weeks ago