PatWalters / chem_tutorial
☆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
- Compilation of chemoinformatics and machine learning techniques☆57Updated last year
- Some useful RDKit functions☆161Updated 2 weeks ago
- ☆64Updated last year
- A Python library for structural cheminformatics☆96Updated 3 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Python for chemoinformatics☆110Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆186Updated 2 months ago
- ☆73Updated last year
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆141Updated this week
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 3 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Scoring of shape and ESP similarity with RDKit☆214Updated 3 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆87Updated 2 years ago
- Kinase-focused fragment library☆65Updated 2 months ago
- ☆76Updated 7 months ago
- A python package for chemical space visualization.☆139Updated 3 months ago
- Thompson Sampling☆66Updated 3 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆65Updated 3 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 2 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- BitBIRCH clustering algorithm☆61Updated 2 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆124Updated last month
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- Python for chemoinformatics☆51Updated 5 years ago
- ☆124Updated last year
- RDKit related blog posts, notebooks, and data.☆134Updated 3 weeks ago
- 3D pharmacophore signatures and fingerprints☆102Updated 3 months ago