rmera / gochem
A library for Computational Chemistry in the Go programming language
☆42Updated this week
Alternatives and similar repositories for gochem:
Users that are interested in gochem are comparing it to the libraries listed below
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- The Molecular Modelling Toolkit☆51Updated 2 weeks ago
- ⚙️🐺 Robotic chemistry made easy☆31Updated 2 years ago
- Sire Molecular Simulations Framework☆95Updated last year
- Search/browse interface and APIs for the Open Reaction Database☆20Updated 3 weeks ago
- Analysing trajectories with chemfiles☆13Updated 2 years ago
- LiveCoMS GROMACS Tutorials Paper☆114Updated 5 years ago
- ARC - Automatic Rate Calculator☆45Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Structure-informed machine learning for kinase modeling☆53Updated this week
- MD trajectory server☆34Updated last year
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Updated 15 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Force Distribution Analysis (FDA) for GROMACS☆32Updated 10 months ago
- Computational Chemistry Input Generator☆43Updated 5 months ago
- A Fast Chemical Graph Generator☆80Updated 2 years ago
- Automated bonded parameters for Martini 3☆19Updated 5 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Template-directed automatic generation of transition state structures.☆10Updated 8 years ago
- Flexible storage of chemical topology for molecular simulation☆59Updated this week
- Machine learning predictions of bond dissociation energy☆60Updated 7 months ago
- Graph neural network for predicting NMR chemical shifts☆49Updated 2 years ago
- Weighted Ensemble simulation framework in Python☆54Updated 2 months ago
- Python script to lookup pKa values☆26Updated 6 months ago
- Catalog of Open Source Molecular Modeling Projects☆99Updated 2 months ago
- GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.☆29Updated 5 months ago
- Collective variables library for molecular simulation and analysis programs☆220Updated this week
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last month
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago