Code to accompany "Practical Cheminformatics With Open Source Software"
☆16Feb 24, 2022Updated 4 years ago
Alternatives and similar repositories for EFMC
Users that are interested in EFMC are comparing it to the libraries listed below
Sorting:
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Mar 4, 2026Updated 2 weeks ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- ☆29Jul 28, 2023Updated 2 years ago
- ☆14Dec 31, 2024Updated last year
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53May 30, 2025Updated 9 months ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- Some demos using Nvidia RAPIDS for Cheminformatics☆13Aug 17, 2020Updated 5 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆276Oct 30, 2023Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated 11 months ago
- Script to facilitate the making of horizontal scripts☆18May 25, 2024Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- ☆19Jan 24, 2023Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- Functions to scrape GPCR data from the web.☆19Nov 18, 2021Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- ☆17Sep 7, 2023Updated 2 years ago
- Some useful RDKit functions☆222Updated this week
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆32Mar 10, 2026Updated last week
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆25Aug 9, 2022Updated 3 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Mar 3, 2026Updated 2 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 2 years ago