SPOCKnots / pyknotidLinks
A Python package for analysing knots and links, in space-curves or from standard topological notations
☆44Updated 2 years ago
Alternatives and similar repositories for pyknotid
Users that are interested in pyknotid are comparing it to the libraries listed below
Sorting:
- Geometric algebra attention mechanism for tensorflow, keras, pytorch, and jax☆22Updated last year
- A software package to identify and locate knots in polymers☆14Updated 2 years ago
- Quantum to Molecular Mechanics (Q2MM)☆22Updated 2 years ago
- MDAnalysis tool to calculate membrane curvature.☆32Updated 2 months ago
- Python script to lookup pKa values☆26Updated last month
- ☆42Updated last year
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 6 months ago
- A python module for manipulating cartesian and internal coordinates.☆85Updated last week
- Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.☆86Updated last month
- The Molecular Modelling Toolkit☆53Updated 6 months ago
- Deep Molecular Dreaming☆26Updated last year
- SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.☆24Updated last year
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆17Updated 2 years ago
- ☆40Updated 3 years ago
- ☆15Updated 2 years ago
- Format Matplotlib scientific plots☆18Updated 3 years ago
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆23Updated 3 years ago
- ☆11Updated last year
- Differentiate all the things!☆157Updated 2 weeks ago
- ⚙️🐺 Robotic chemistry made easy☆31Updated 2 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- A Fast Chemical Graph Generator☆86Updated 2 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆43Updated last year
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆115Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆15Updated last year
- python simulation interface for molecular modeling☆98Updated 3 years ago