There is a newer version of the record available.

Published May 12, 2023 | Version 2.0.0
Software Open

qcscine/molassembler: Release 2.0.0

Description

Changes:

  • Cleaving graphs always returns Cleave object including ComponentMap
  • Changed C++ standard from C++14 to C++17
  • BondStereopermutator update on atom deletion
  • Dependency handling for Boost versions >1.70
  • BondStereoPermutator determination on eta bonds
  • Nitrogen thermalization in cyclic systems
  • Feasible stereopermutations consistency between serialization and deserialization
  • The gradient target for the conformer optimization is now passed correctly

Files

qcscine/molassembler-2.0.0.zip

Files (3.7 MB)

Name Size Download all
md5:f380269347a505bba1b5e005695ccd21
3.7 MB Preview Download

Additional details

Related works