BTheDragonMaster / pikachuLinks
Python-based Informatics Kit for Analysing Chemical Units
☆72Updated last year
Alternatives and similar repositories for pikachu
Users that are interested in pikachu are comparing it to the libraries listed below
Sorting:
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- Simple package for fast molecular similarity searches☆150Updated 2 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆92Updated 5 months ago
- Compilation of chemoinformatics and machine learning techniques☆59Updated 2 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆106Updated last year
- ☆94Updated 6 months ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆68Updated 2 weeks ago
- Practical Cheminformatics Blog Posts☆66Updated 3 weeks ago
- ☆91Updated 3 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆107Updated 4 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆91Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆57Updated this week
- ☆85Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆146Updated last week
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆108Updated 2 months ago
- Ligand-Protein Interaction Mapping☆62Updated 4 months ago
- Kinase-focused fragment library☆66Updated 2 weeks ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆76Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated last month
- A Python library for structural cheminformatics☆102Updated 4 months ago
- Make a bunch of molecules☆96Updated 9 months ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year