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:
- ☆14Dec 31, 2024Updated last year
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Dec 16, 2025Updated 2 months ago
- ☆29Jul 28, 2023Updated 2 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- Script to facilitate the making of horizontal scripts☆18May 25, 2024Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 4 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- ☆17Sep 7, 2023Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 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
- Structural space exploration of AlphaFold DB☆12Oct 8, 2021Updated 4 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53May 30, 2025Updated 9 months ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated 9 months ago
- ☆11Apr 22, 2024Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- A platform to do RNA science☆27Mar 7, 2021Updated 4 years ago
- Fast and versatile biomolecular structure PDB file parser using SQL queries☆24Mar 17, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- some tools for working with protein (PDB) files in tensorflow☆11Jul 9, 2019Updated 6 years ago
- Surrogate-based black-box optimization method for molecular properties☆12Oct 22, 2022Updated 3 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- cime public repository☆32Jan 12, 2023Updated 3 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
- Some demos using Nvidia RAPIDS for Cheminformatics☆13Aug 17, 2020Updated 5 years ago