cernaklab / jchemed-chemoinformaticsLinks
☆11Updated last year
Alternatives and similar repositories for jchemed-chemoinformatics
Users that are interested in jchemed-chemoinformatics are comparing it to the libraries listed below
Sorting:
- Quick and dirty protonation☆16Updated 3 years ago
- Store your chemical data in a single file!☆12Updated 2 months ago
- ☆17Updated 8 months ago
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 7 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Computational Chemistry☆22Updated this week
- QM-based enzyme model generation and validation.☆13Updated 10 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated 2 weeks ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).☆10Updated 3 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- ☆16Updated 2 months ago
- Synthesis generative model☆46Updated 2 months ago
- ☆24Updated 2 weeks ago
- ☆37Updated last year
- Automated Transition States Builder☆11Updated 2 years ago
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- ☆29Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 2 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆19Updated 2 weeks ago
- Python program for modelling and simulating polymers.☆37Updated 2 weeks ago
- fast functionalisation of molecules☆37Updated 3 years ago
- MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…☆19Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 weeks ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated last month
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago