cernaklab / jchemed-chemoinformatics
☆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
- Quick and dirty protonation☆16Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Store your chemical data in a single file!☆12Updated 9 months ago
- Computational Chemistry☆22Updated 3 months ago
- Automated Transition States Builder☆11Updated last year
- ☆11Updated 4 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated 5 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- ☆16Updated 3 months ago
- Package for consistent reporting of relative free energy results☆37Updated 3 weeks ago
- metallocage construction and binding affinity calculations☆13Updated last year
- ☆21Updated 3 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆33Updated this week
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆29Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆15Updated 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated last month
- ☆35Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- ☆26Updated last year
- Chemistry-related Python utilities used in the RXN universe☆24Updated 6 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- A new python package to visualize molecules in dots hover☆12Updated 11 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- ☆18Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last month
- ☆33Updated 10 months ago