| Name | Version | Summary | date |
| st4sd-runtime-core |
2.2.0 |
A tool for creating and deploying computational experiments |
2024-10-08 15:00:49 |
| viewORCA |
0.2.2 |
This program is designed to allow the user to inspect calculations from ORCA. This is to be used along side the ORCA Reaction Mechanism Tutorial. |
2024-05-20 04:18:02 |
| polypharm |
0.4.3 |
A Python-based library to perform IFD and MMGBSA calculations on different targets using a polypharmacological approach. |
2024-05-06 21:37:11 |
| 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 |
| overreact |
1.2.0 |
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data |
2023-04-25 21:30:44 |
| molextract |
1.0.0 |
Parse Molcas/OpenMolcas log files in a modular way |
2023-02-11 18:28:29 |