Here are
52 public repositories
matching this topic...
3D molecular fingerprints
Updated
Jun 4, 2022
Python
The Aquarium Lab Operating System
Updated
May 28, 2022
Ruby
Numerical integration grid for molecules.
Updated
Jun 16, 2021
Rust
Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
Updated
Apr 19, 2022
Python
🥇 Samsung AI Challenge 2021 1등 솔루션입니다🥇
Updated
Nov 12, 2021
Python
fractional api base on golang . golang math tools fractional molecular denominator 分数计算 分子 分母 运算
3D molecular fingerprints (E3FP) paper repo
Updated
Mar 14, 2021
Python
Capriqorn: CAlculation of P(R) and I(Q) Of macRomolecules in solutioN
Updated
Sep 17, 2020
Python
Command Line Interactive Periodic Table of Elements
Updated
Mar 22, 2022
BASIC
2D molecular dynamics simulation of dust in dusty plasmas
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
Updated
May 30, 2022
Python
Library and utilities for training volume estimation models with PyMoVE.
Updated
Dec 9, 2021
Python
3D addon for TWOe (without GLU)
Extaxsi is a bioinformatic library aimed to elaborate and visualize molecular and taxonomic informations.
Updated
Jan 20, 2022
Python
A React component to display molecular formulas
Updated
Mar 30, 2022
JavaScript
An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.
Updated
May 28, 2022
Jupyter Notebook
Molecular formula parser for Java
Updated
Oct 13, 2020
Java
Binless weighted histogram analysis method (WHAM) aka multi-state Bennet acceptance ratio (MBAR) with the ability to combine umbrella sampling simulations with different restraints and project onto reaction coordinates other than ones sampled at
Updated
Jun 27, 2018
Python
Specialized clinical laboratory static file system manager.
Updated
Aug 7, 2017
Python
scripts, commands used for positive selection analysis of Symbiodinium genome and dinoflagellate transcriptomes
Updated
Dec 14, 2017
Perl
Shell and python scripts for clinical fungal metagenomics
Updated
Mar 28, 2019
Shell
Projects written in CELLO
Implementation of QM/MM simulation algorithms doable with Fireball.
Updated
Feb 8, 2018
Fortran
A basic script for using Longbow to launch pyChemshell jobs and periodically extract energies for use in Jupyter notebooks
Updated
Mar 29, 2019
Python
Finding association between clinical, pathological and molecular features
A repository of usefull Python scripts for the subject of protein folding prediction
Updated
Sep 17, 2020
Python
Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)
Updated
May 15, 2022
Python
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