Published June 23, 2022
| Version 1.2.0
Software
Open
qcscine/molassembler: Release 1.2.0
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Increase flatness threshold for rings (from 0.05 to 0.07)
- Symmetry reduced dihedral calculation in conformer and decision list generation
- Decision list: random atom choice in dihedral representation, now: fixed choice
Files
qcscine/molassembler-1.2.0.zip
Files
(3.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a7db10916cb48c825785d360a1d30bc0
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3.7 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/qcscine/molassembler/tree/1.2.0 (URL)