restrained-ESP-fit
Fitting partial charges to molecular Electrostatic Potential field
Installation
In a virtualenv (see these instructions if you need to create one):
pip3 install restrained-esp-fit
Releases
| Version | Released | Bullseye Python 3.9 |
Bookworm Python 3.11 |
Files |
|---|---|---|---|---|
| 2.4.1 | 2021-06-06 | |||
| 2.2.1 | 2021-06-06 | |||
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