Molecular (Van der Waals) surface.
☆20Oct 22, 2014Updated 12 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:
- ☆12Mar 26, 2020Updated 6 years ago
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- 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
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆32Apr 18, 2025Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- ☆10Nov 22, 2022Updated 3 years ago
- Plugin to show molecule images on mouseover using RDKit and Altair☆11May 15, 2024Updated 2 years ago
- calculate set voronoi diagrams☆10Oct 24, 2019Updated 7 years ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆21Feb 14, 2020Updated 6 years ago
- Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.☆15May 1, 2019Updated 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.☆160May 5, 2026Updated 6 months ago
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆14May 9, 2026Updated 5 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- Code for our paper "CliqueCNN: Deep Unsupervised Exemplar Learning" https://arxiv.org/abs/1608.08792☆22Nov 10, 2017Updated 8 years ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- Unofficial fork of the Code used in the paper "Discriminative Unsupervised Feature Learning with Convolutional Neural Networks", NIPS 201…☆16Mar 28, 2017Updated 9 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 8 years ago
- Explore a state machine mechanism/notation for Simpy☆11May 24, 2022Updated 4 years ago
- Graph generation with K2-trees (ICLR 2024)☆26Mar 19, 2024Updated 2 years ago
- Clone of ChemoPy package with depracation errors fixed.☆10Aug 18, 2018Updated 8 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆15Jan 21, 2025Updated last year
- Fortran course for HPC Academy☆12Oct 13, 2021Updated 5 years ago
- Patient Genomics Research Case☆15Jun 12, 2019Updated 7 years ago
- Deep Unsupervised Similarity Learning using Partially Ordered Sets (CVPR17)☆20Dec 15, 2020Updated 5 years ago
- A collection of utilities written in Modern Fortran☆10Sep 15, 2024Updated 2 years ago
- ☆10Dec 27, 2018Updated 7 years ago
- 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☆35Oct 15, 2020Updated 6 years ago
- Automatically exported from code.google.com/p/semanticchemistry☆10Mar 7, 2021Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆11Aug 29, 2022Updated 4 years ago
- ☆12May 3, 2026Updated 6 months ago
- A Python module for the modeling and scheduling of State Task Networks.☆11Aug 30, 2018Updated 8 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- ☆45Jul 20, 2026Updated 3 months ago
- Mandala is an E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance based …☆12Updated this week
- Slides and code for PyData Berlin 2017, Introduction to Julia, tutorial.☆10Jun 30, 2017Updated 9 years ago