in the example I included (/examples/chemxpl/ccss), a number of molecules with nitrogen is produced even though I set conserve_stochiometry=True.
To reproduce it just do bash run.sh
You will see that the out file contains such molecules with N but I started with asperin so there should be no nitrogen. Possibly I misunderstand sth:
What is saved to histogram.pkl does also include trial molecules? so the ones with nitrogen get rejected but are still saved there?
in the example I included (/examples/chemxpl/ccss), a number of molecules with nitrogen is produced even though I set conserve_stochiometry=True.
To reproduce it just do bash run.sh You will see that the out file contains such molecules with N but I started with asperin so there should be no nitrogen. Possibly I misunderstand sth:
What is saved to histogram.pkl does also include trial molecules? so the ones with nitrogen get rejected but are still saved there?