aditya1707 / ML_StarterKit_CHE596Links
End-to-end ML workflow based on the talk I gave in CHE596. 
☆11Updated last year
Alternatives and similar repositories for ML_StarterKit_CHE596
Users that are interested in ML_StarterKit_CHE596 are comparing it to the libraries listed below
Sorting:
- ☆38Updated 2 years ago
 - rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆33Updated 3 weeks ago
 - ☆65Updated 3 months ago
 - Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
 - Mordred port in cpp☆50Updated 8 months ago
 - ☆40Updated 2 years ago
 - A collections of scripts for working molecular dynamics simulations☆44Updated 3 months ago
 - ☆28Updated 5 months ago
 - A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
 - Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
 - Open-source tool for synthons-based library design.☆83Updated 9 months ago
 - Practical Cheminformatics Blog Posts☆66Updated 2 weeks ago
 - ☆27Updated 4 years ago
 - Compilation of chemoinformatics and machine learning techniques☆59Updated 3 months ago
 - ☆39Updated last year
 - Analysis of non-covalent interactions in MD trajectories☆64Updated 10 months ago
 - Fully automated high-throughput MD pipeline☆81Updated 2 months ago
 - pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 3 weeks ago
 - ☆40Updated 3 years ago
 - // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
 - ☆31Updated 2 years ago
 - Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
 - A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
 - Molecular Library Toolbox☆61Updated last month
 - Kinase-focused fragment library☆66Updated 2 weeks ago
 - Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
 - The official repository of Uni-pKa☆83Updated 7 months ago
 - Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
 - Python for chemoinformatics☆51Updated 6 years ago
 - Accurate prediction of protein pKa with representation learning☆44Updated 8 months ago