Molecular (Van der Waals) surface.
☆20Oct 22, 2014Updated 11 years ago
Alternatives and similar repositories for pyvdwsurface
Users that are interested in pyvdwsurface are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MolSurfComp is a Matlab package for molecular surface computation, in particular, for the solvent excluded surface (SES). It allows to co…☆10Feb 1, 2021Updated 5 years ago
- ☆12Mar 26, 2020Updated 6 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Pulls all geometry information from cccbdb.nist.gov for the specified chemical formula☆10Aug 6, 2017Updated 8 years ago
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- A purely functional cheminformatics toolkit written in Scala☆16Jun 7, 2013Updated 13 years ago
- ☆32Apr 18, 2025Updated last year
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆159May 5, 2026Updated last month
- calculate set voronoi diagrams☆10Oct 24, 2019Updated 6 years ago
- LillyMol Public Code☆17Jun 8, 2026Updated last week
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆21Feb 14, 2020Updated 6 years ago
- ☆11Aug 29, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A Matlab implementation for automatic segmentation with a graphical user interface☆17Apr 7, 2019Updated 7 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years ago
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 8 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.☆15May 1, 2019Updated 7 years ago
- ☆11May 3, 2026Updated last month
- for Telegram image save on server☆14Apr 19, 2023Updated 3 years ago
- Explore a state machine mechanism/notation for Simpy☆11May 24, 2022Updated 4 years ago
- ☆15Jan 21, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- A collection of utilities written in Modern Fortran☆10Sep 15, 2024Updated last year
- Python calculator for the Wigner D matrices, Clebsch-Gordan coefficients, hydrogen atoms, and irreducible representations of the Lorentz …☆11Mar 30, 2026Updated 2 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Slides and code for PyData Berlin 2017, Introduction to Julia, tutorial.☆10Jun 30, 2017Updated 8 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 9 months ago
- Automatically exported from code.google.com/p/semanticchemistry☆10Mar 7, 2021Updated 5 years ago
- Patient Genomics Research Case☆14Jun 12, 2019Updated 7 years ago
- E(n) Equivariant GNN in jax☆14Aug 31, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53May 30, 2025Updated last year
- This practical includes processing of digital signals using Fast Fourier Transform☆19Nov 11, 2024Updated last year
- A Toolbox for Dynamic Mapping in Python☆26Aug 26, 2025Updated 9 months ago
- Quantum-mechanical molecular representations☆30Jan 27, 2026Updated 4 months ago
- GPU-accelerated molecular docking software: Uni-Dock 2☆53Jun 2, 2026Updated 2 weeks ago
- ☆15Nov 29, 2023Updated 2 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago