whitead / marvisLinks
VMD Audio/Text control with natural language
☆19Updated 4 years ago
Alternatives and similar repositories for marvis
Users that are interested in marvis are comparing it to the libraries listed below
Sorting:
- A Python toolbox to work with molecular similarity☆43Updated last month
- ☆31Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆73Updated last month
- ☆40Updated 2 years ago
- ☆38Updated 2 years ago
- ☆25Updated 4 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 5 months ago
- Computational Chemistry☆24Updated 3 months ago
- ☆28Updated 2 years ago
- Lab policies, training, style guides, etc.☆34Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆27Updated last week
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- fastsolv python package, website, and paper code☆37Updated 2 months ago
- Run OpenMM with forces provided by any Python program☆37Updated 10 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆54Updated this week
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆23Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Standalone charge assignment from Espaloma framework.☆43Updated 3 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆20Updated 3 weeks ago
- Deep learning for compound price prediction☆19Updated last year
- Synthesis generative model☆47Updated 6 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last week
- ☆16Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago