A simple molecule fragmentation method.
☆42Oct 20, 2023Updated 2 years ago
Alternatives and similar repositories for EFGs
Users that are interested in EFGs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 2 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆48Updated this week
- A reinforcement learning library for material and molecule optimization☆33Apr 4, 2024Updated 2 years 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.
- A Fast Chemical Graph Generator☆97Mar 5, 2026Updated 4 months ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 4 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆16Oct 26, 2022Updated 3 years ago
- ☆23May 5, 2023Updated 3 years ago
- Transformer-based model for chemical reactions☆94Jan 14, 2026Updated 5 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated last month
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 4 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 7 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 2 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆84May 11, 2025Updated last year
- Calculator for estimating real estate investments☆17Apr 11, 2023Updated 3 years ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 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.
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 3 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆35Apr 23, 2026Updated 2 months ago
- SMARTS: 'regular expressions' for chemical structures☆23Jun 21, 2018Updated 8 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆36May 23, 2024Updated 2 years ago
- ☆20Nov 12, 2024Updated last year
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 years ago
- ☆15Jun 7, 2022Updated 4 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years 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.
- ☆16Feb 20, 2024Updated 2 years ago
- ☆20Jan 31, 2023Updated 3 years ago
- Recognising hand-drawn molecules with neural networks☆37Nov 5, 2022Updated 3 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 3 years ago
- ☆19Jul 8, 2022Updated 4 years ago