| Name | Version | Summary | date |
| django-valem |
0.1.14 |
A collection of Django apps defining data models for managing chemical species, reactions and datasets. |
2023-10-18 13:10:11 |
| pycollisiondb |
0.1.5 |
A package for interacting with CollisionDB |
2023-10-13 13:00:40 |
| mol-ga |
0.1.1 |
Simple genetic algorithms for 2D molecular design. |
2023-10-12 11:08:38 |
| nano-qmflows |
0.14.2 |
Derivative coupling calculation |
2023-10-11 17:57:18 |
| formula-validation |
1.0.3 |
Package to represent formulas with adducts and process ms data from it. |
2023-10-10 20:18:32 |
| qmflows |
1.0.0 |
Automation of computations in quantum chemistry. |
2023-10-06 21:38:33 |
| navicat-mikimo |
1.0.0 |
microkinetic modeling code for homogeneous catalytic reactions |
2023-09-27 07:56:53 |
| molzip |
0.9.1 |
An implementation of compression-based regression and classification for molecular SMILES. |
2023-09-25 20:19:04 |
| lazyqsar |
0.3 |
A library to quickly build QSAR models |
2023-09-25 12:02:22 |
| 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 |
| pygamess |
0.6.9 |
GAMESS wrapper for Python |
2023-09-17 23:22:38 |
| thermo |
0.2.27 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2023-09-17 22:18:08 |
| chemicals |
1.1.5 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2023-09-17 21:57:57 |
| ternary-diagram |
3.1.0 |
This package makes it easier for you to draw beautiful ternary diagram without pymatgen. |
2023-09-16 12:18:14 |
| kallisto |
1.0.10 |
The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented. |
2023-09-14 12:23:14 |
| RDMC |
0.1.0 |
A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers. |
2023-09-14 03:24:48 |
| optrs |
0.1.1 |
Molecular molecule optimization with forcefields |
2023-08-28 20:28:08 |
| Cantera |
3.0.0 |
Cantera is an open-source suite of tools for problems involving chemical kinetics, thermodynamics, and transport processes. |
2023-08-23 15:50:05 |
| fasma |
0.0.1 |
Analyzer for computational chemistry outputs |
2023-08-18 22:51:16 |