PatWalters / chem_tutorialLinks
☆91Updated 3 years ago
Alternatives and similar repositories for chem_tutorial
Users that are interested in chem_tutorial are comparing it to the libraries listed below
Sorting:
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆77Updated last month
- A Python library for structural cheminformatics☆100Updated last month
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆87Updated 2 months ago
- Python for chemoinformatics☆112Updated 4 years ago
- Practical Cheminformatics Blog Posts☆61Updated this week
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Compilation of chemoinformatics and machine learning techniques☆59Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Some useful RDKit functions☆183Updated 3 weeks ago
- Kinase-focused fragment library☆65Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆76Updated last year
- Enable cheminformatics and quantum chemistry☆74Updated last year
- ☆73Updated last year
- Scoring of shape and ESP similarity with RDKit☆216Updated 2 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆149Updated 2 weeks ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Thompson Sampling☆67Updated 3 weeks ago
- ☆65Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 4 months ago
- A python package for chemical space visualization.☆145Updated 5 months ago
- rdkit scripts making life easier☆69Updated last month
- QSARtuna: QSAR model building with the optuna framework☆125Updated 7 months ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- RDKit related blog posts, notebooks, and data.☆137Updated this week
- Implementations of different GNNs from scratch for chemists☆135Updated last week
- ☆64Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago