HelloJocelynLu / EFGsView external linksLinks
A simple molecule fragmentation method.
☆41Oct 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
Sorting:
- ☆20Jan 31, 2021Updated 5 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated last year
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Oct 26, 2022Updated 3 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 3 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- Practical Cheminformatics Blog Posts☆67Feb 10, 2026Updated last week
- Fragment molecules for quantum mechanics torsion scans☆47Jan 5, 2026Updated last month
- A reinforcement learning library for material and molecule optimization☆32Apr 4, 2024Updated last year
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated 3 weeks ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78May 11, 2025Updated 9 months ago
- ☆20Nov 12, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 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
- A Fast Chemical Graph Generator☆93Jan 14, 2026Updated last month
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago
- ☆20Jan 31, 2023Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- Surrogate-based black-box optimization method for molecular properties☆12Oct 22, 2022Updated 3 years ago
- Another Molecular String Representation☆10Updated this week
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆12Jun 16, 2021Updated 4 years ago
- Shaded 😎 quantile plots☆12Apr 14, 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
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24May 18, 2024Updated last year
- ☆13Sep 4, 2021Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- ☆12Sep 9, 2020Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago