Bypassing reduction to one fragment and instead printing optimized fragments on their own - Githubissues

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

20 stars 3 forks source link

Bypassing reduction to one fragment and instead printing optimized fragments on their own #2

Open marcelmbn opened 2 months ago

marcelmbn commented 2 months ago

export of optimized fragment molecules after first fragmentation step
relevant for thermochemistry benchmarks