☆19Apr 17, 2025Updated last year
Alternatives and similar repositories for TorchMMFF94
Users that are interested in TorchMMFF94 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python library for efficient manipulation, conformer optimization, and molecular structure data.☆11Sep 11, 2026Updated last month
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- ☆16Mar 27, 2026Updated 7 months ago
- ☆16Aug 8, 2025Updated last year
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆15Updated this week
- 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.
- ☆18Jul 30, 2024Updated 2 years ago
- ☆21Dec 5, 2024Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆37Feb 20, 2026Updated 8 months ago
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated last month
- ☆32Oct 20, 2026Updated 2 weeks ago
- Repository for training, evaluating and using synthesis prediction models☆20Aug 13, 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.
- ☆11Jan 26, 2026Updated 9 months ago
- SBDD Benchmarking☆14Feb 18, 2025Updated last year
- An introduction to small molecule drug design with practicals☆15Sep 10, 2026Updated last month
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- Trias: an encoder-decoder model for generating synthetic eukaryotic mRNA sequences☆14Apr 28, 2026Updated 6 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Oct 23, 2026Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆15Apr 30, 2025Updated last year
- ☆16Dec 25, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆10Dec 8, 2025Updated 10 months ago
- Similarity pruning engine for conformational ensembles☆24Apr 28, 2026Updated 6 months ago
- [BIB 2022] The official repository of our paper "Molormer: A Lightweight Self-Attention-Based Method Focused on Spatial Structure of Mole…☆12Oct 6, 2024Updated 2 years ago
- The Chemical Data Processing Toolkit☆128Updated this week
- Selection language for RDKit☆17Mar 20, 2026Updated 7 months ago
- The MULTICOM4 protein structure prediction system developed by the Bioinformatics and Machine Learning Lab at the University of Missouri …☆17Aug 12, 2026Updated 2 months ago
- From Millions to Hits: A Practical HTVS Workflow☆19Sep 6, 2026Updated 2 months ago
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated last year
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆61Updated this week
- 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.
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆33Aug 13, 2024Updated 2 years ago
- Molecular filtering for drug discovery.☆80Updated this week
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 4 years ago
- ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design☆65Oct 23, 2026Updated 2 weeks ago
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- ☆26Oct 24, 2026Updated 2 weeks ago
- Mol-Opt: a toolbox for molecular design☆25Apr 15, 2024Updated 2 years ago