Files used to benchmark methods against the PLA15 dataset.

Модифицированные символы и посадочные места. KiCad 8.0

Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties

Adafruit GFX graphics core Arduino library, this is the 'core' class that all our other graphics libraries derive from

Arduino interface for Adafruit-GFX to control a set of 8x8 LEDs with a MAX7219 or MAX7221

Open-source online virtual screening tools for large databases

The official repository of Uni-pKa

Machine Learning model for molecular micro-pKa prediction

A conda-smithy repository for xtb.

Light-weight tight-binding framework

UGENE is free open-source cross-platform bioinformatics software

Web-based molecule sketcher

A step-by-step tutorial to run Molecular Dynamics Simulations with enhanced sampling of a pepitide using PLUMED implemented in GROMACS to perform replica exchanges

A light-weight multi-center n-level ONIOM interface.

Code for running RFdiffusion

Interactive data analysis and visualisation with chemical intelligence

MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.

Code challenges to solve with Haskell

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

MDAnalysis is a Python library to analyze molecular dynamics simulations.

A Haskell library of GRaph Algorithms and Data Structures

Biological data file formats and IO

Visual Interactive Analysis of Molecular Dynamics

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

The public versio

maestro file parser

Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface

Google Colab Tutorials for IBM3202