CHLoschen / mambaLinks
A tool for the perception of chemical bonds via machine learning
☆10Updated 2 years ago
Alternatives and similar repositories for mamba
Users that are interested in mamba are comparing it to the libraries listed below
Sorting:
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Python-based library for working with computational chemistry files☆19Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆35Updated last week
- Augmenting Polymer Datasets via Iterative Rearrangement☆11Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 3 weeks ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Machine learning predictions of bond dissociation energy☆63Updated 11 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- GNN models and Datasets for Halogen BDEs☆10Updated last year
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated last week
- Reinforced dynamics☆49Updated 4 months ago
- ☆50Updated 11 months ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- A Fast Chemical Graph Generator☆83Updated 2 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 7 months ago
- 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…☆53Updated last year
- ☆20Updated 3 years ago
- ☆37Updated 2 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated last year
- ☆20Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago