8000 timbernat (Timotej Bernat) / Starred · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content
View timbernat's full-sized avatar

Highlights

  • Pro

Block or report timbernat

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 100 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse
Showing results

Some useful RDKit functions

Jupyter Notebook 194 32 Updated Jul 6, 2025

Examples for the signac framework.

Jupyter Notebook 15 8 Updated Jul 7, 2025

New, independent implementation of `Topology.from_pdb`

Python 8 2 Updated Jul 7, 2025

Practical Cheminformatics Tutorials

Jupyter Notebook 1,038 179 Updated Jul 5, 2025

Tools for ThermoML parsing

Python 21 7 Updated Sep 20, 2021

A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures

Python 12 2 Updated Mar 26, 2024
Python 31 19 Updated Aug 6, 2024

A primer on software development best practices for computational chemistry

264 79 Updated Dec 5, 2022

MDANCE is a flexible n-ary clustering package for all applications.

Python 69 9 Updated Jun 23, 2025

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Python 186 32 Updated Feb 3, 2025
Python 15 11 Updated May 21, 2025

Python interface for Enhanced Monte Carlo (EMC)

Perl 19 Updated Jun 23, 2025
Jupyter Notebook 3 Updated Aug 1, 2024

PDBFixer fixes problems in PDB files

Python 554 123 Updated Mar 7, 2025
Python 40 7 Updated Jun 25, 2025
JavaScript 5 Updated Jul 4, 2021
0