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:
- ☆40Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆65Updated last month
- Compilation of chemoinformatics and machine learning techniques☆59Updated last month
- ☆37Updated 2 years ago
- ☆38Updated last year
- ☆91Updated 3 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated 2 months ago
- ☆37Updated 3 years ago
- ☆30Updated last year
- ai_in_chemistry_workshop☆77Updated 11 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Jupyter Notebooks for Molecular Dynamics☆42Updated last month
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆21Updated last year
- Molecular Library Toolbox☆59Updated 2 weeks ago
- ☆45Updated 3 months ago
- ☆18Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆44Updated last month
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆33Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated this week
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 months ago
- ☆70Updated 3 weeks ago
- The official repository of Uni-pKa☆69Updated 5 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆50Updated 3 months ago
- Practical Cheminformatics Blog Posts☆66Updated 2 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month