ntampellini / TSCoDeLinks
TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding poses precisely in an automated way. It is thought as a tool to explore complex multimolecular conformational space fast and systematically, and yield a series of starting points for higher-level calculations.
☆13Updated last year
Alternatives and similar repositories for TSCoDe
Users that are interested in TSCoDe are comparing it to the libraries listed below
Sorting:
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Python-based library for working with computational chemistry files☆21Updated 3 months ago
- Partial Charge assignment for Molecular Dynamics☆23Updated last month
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 3 weeks ago
- fast functionalisation of molecules☆39Updated 4 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆12Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆17Updated 2 years ago
- ☆23Updated 3 years ago
- OpenMM plugin to interface with XTB☆19Updated 3 months ago
- Mindless molecule generator in a Python package.☆39Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Molecular Visualization powered by Plotly☆18Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated last week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- Infrastructure to implement and train NNPs☆23Updated 2 weeks ago
- An engine for electrostatic ML embedding for multiscale modelling.☆26Updated 3 weeks ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Updated last year
- References, presentations and other resources☆15Updated 2 years ago
- Computational Chemistry☆26Updated 7 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 5 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated 2 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated last week
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆26Updated 7 years ago