☆14Dec 31, 2024Updated last year
Alternatives and similar repositories for efgs
Users that are interested in efgs are comparing it to the libraries listed below
Sorting:
- LillyMol Public Code☆16Feb 25, 2026Updated last week
- ☆13May 15, 2024Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- ☆19Jan 24, 2023Updated 3 years ago
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 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 …☆32Jan 22, 2026Updated last month
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Jan 26, 2022Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- ☆29Jul 28, 2023Updated 2 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆12Jan 15, 2026Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- Implementation of SCINS☆15Nov 6, 2024Updated last year
- ☆15Sep 26, 2024Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆14Mar 14, 2025Updated 11 months ago
- ☆11Jan 8, 2024Updated 2 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- ☆92Aug 23, 2024Updated last year
- BayeshERG Official Repository☆16May 30, 2025Updated 9 months ago
- ☆17Jul 30, 2024Updated last year
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated 11 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Functions to scrape GPCR data from the web.☆18Nov 18, 2021Updated 4 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Feb 20, 2025Updated last year
- Script to facilitate the making of horizontal scripts☆18May 25, 2024Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Sep 24, 2023Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- Coloring molecules with explainable artificial intelligence☆16Feb 8, 2021Updated 5 years ago
- ☆57Feb 17, 2026Updated 2 weeks ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Jan 8, 2023Updated 3 years ago