PyDigger - unearthing stuff about Python


NameVersionSummarydate
global-chem 1.8.5.3 2024-02-22 17:40:56
pmd 1.5.2 Automated generation of LAMMPS data and input files for polymer molecular dynamics simulations 2024-02-22 14:15:04
chemical-converters 0.0.1 Chemical-Converters, developed by Knowledgator, showcases our technological capabilities in the chemical domain with entry-level models for a glimpse into potential applications. It's collection of tools for converting one chemical format into another. You can choose any model at HuggingFace trained to do specific convertion and setup your pipeline with the framework. 2024-02-14 19:22:38
safe-mol 0.1.5 Implementation of the 'Gotta be SAFE: a new framework for molecular design' paper 2024-01-14 00:22:26
mofstructure 0.1.3 A python tool to deconstruct MOFs into building units and compute porosity. The code remove guest from MOFs and all porous systems, compute smiles strings and inchikeys of all building units. 2023-11-28 09:51:23
from-smiles-step 2023.11.10 A SEAMM plug-in for creating structures from a SMILES string. 2023-11-10 11:15:07
smilesfeaturizer 0.1.3 A Python package that automatically generates derived variables from a column with SMILES (Simplified Molecular-Input Line-Entry System). 2023-10-11 09:34:00
molzip 0.9.1 An implementation of compression-based regression and classification for molecular SMILES. 2023-09-25 20:19:04
smizip 1.0.1 An implementation of Roger Sayle's SmiZip algorithm for compressing short strings 2023-09-21 16:54:19
pysmiles 1.1.2 A lightweight SMILES reader and writer 2023-09-19 10:55:09
enumerate-smiles 0.0.1.post1 Enumerate heterocycles, stereoisomers, tautomers and SMILES of molecules. 2023-09-10 18:16:43
emc-pypi 2023.8.2 Python interface for the Enhanced Monte Carlo (EMC) package 2023-07-27 22:28:56
global-chem-extensions 1.0.3 2022-09-03 14:35:44
SmilesPE 0.0.3 Tokenize SMILES with substructure units 2020-04-07 22:12:03
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