This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring. Included is a sample RDKit application whereby any two SDF-format chemicals are read in and aligned.
☆17Sep 3, 2025Updated 11 months ago
Alternatives and similar repositories for pubchem-align3d
Users that are interested in pubchem-align3d are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code to analyze the data from DNA-encoded libraries (DELs)☆12Jul 12, 2023Updated 3 years ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- Log monitoring and gathering infrastructure to feed analytics☆15Jul 28, 2026Updated 2 weeks ago
- Community-maintained Boltz fork with bug fixes, broader compatibility, and CI.☆61Aug 7, 2026Updated last week
- ☆14Mar 7, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The official repository for "Multi-channel learning for integrating structural hierarchies into context-dependent molecular representatio…☆15Feb 25, 2025Updated last year
- ☆42Mar 26, 2025Updated last year
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Code used in paper for G-loop mining.☆24Feb 23, 2025Updated last year
- Recursion's molecular foundation model☆68Jun 6, 2025Updated last year
- ☆17Jun 12, 2026Updated 2 months ago
- Structural optimization of drug molecules by generative deep learning.☆16Apr 9, 2026Updated 4 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Jul 24, 2026Updated 2 weeks ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- App for serotonergic targets☆12Jan 8, 2026Updated 7 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 6 months ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated 2 months ago
- Code used to mine surfaces.☆35Feb 23, 2025Updated last year
- Read, write and manipulate atomic systems in PDB and mmCIF formats☆21Aug 7, 2026Updated last week
- A purely functional cheminformatics toolkit written in Scala☆16Jun 7, 2013Updated 13 years ago
- A tool for creating LeetCode test cases for the ease of local testing☆15Dec 4, 2020Updated 5 years ago
- ☆146Jul 14, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- lwreg is a lightweight registration system for chemical registration and data storage.☆91Feb 9, 2026Updated 6 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆102Jul 15, 2025Updated last year
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- JAX/Equinox translation of ESMFold2☆18May 29, 2026Updated 2 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆56Apr 30, 2025Updated last year
- rdkit scripts making life easier☆80Jun 22, 2026Updated last month
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- ☆68Mar 11, 2023Updated 3 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆54Mar 10, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- NLM Medical Text Indexer (MTI)☆10May 18, 2022Updated 4 years ago
- Service discovery for Finagle cluster with Consul.☆10Sep 27, 2018Updated 7 years ago
- ☆17Sep 7, 2023Updated 2 years ago
- ☆102Aug 23, 2024Updated last year
- 2025 RDKit UGM☆30Oct 27, 2025Updated 9 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆29Oct 16, 2023Updated 2 years ago
- ☆16Aug 2, 2026Updated last week