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:
- A Python library for structural cheminformatics☆101Updated last month
- Some useful RDKit functions☆185Updated last week
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆81Updated 3 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆87Updated 2 months ago
- Kinase-focused fragment library☆65Updated this week
- ☆91Updated 4 months ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Compilation of chemoinformatics and machine learning techniques☆59Updated last year
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 months ago
- Practical Cheminformatics Blog Posts☆61Updated 2 weeks ago
- ☆75Updated last year
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- ☆65Updated last year
- A python package for chemical space visualization.☆145Updated 6 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- rdkit scripts making life easier☆69Updated 2 months ago
- ☆80Updated 10 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- RDKit related blog posts, notebooks, and data.☆140Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- BitBIRCH clustering algorithm☆84Updated 3 weeks ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆82Updated last month
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated last week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago