Published August 12, 2022
| Version 1.2.1
Software
Open
qcscine/molassembler: Release 1.2.1
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Include the shape position groups into the serialization to ensure the correct reconstruction of site to vertex maps. This should make the molecule serialization and deserialization more consistent (and less error prone).
- DirectedConformerGenerator::binMidpointIntegers deprecated because it returns dihedral angles that are defined differently from DirectedConformerGenerator::Relabeler::add.
Files
qcscine/molassembler-1.2.1.zip
Files
(3.7 MB)
| Name | Size | Download all |
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md5:15230ec80f7ca145be5923a067614419
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3.7 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/qcscine/molassembler/tree/1.2.1 (URL)