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logging info added (#15)
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* logging info added
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Pandylandy authored and Ramil Nugmanov committed Mar 22, 2019
1 parent 2315139 commit df277b2
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion CGRtools/reactor.py
Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@
from collections import defaultdict
from functools import reduce
from itertools import chain, count, islice, permutations, product
from logging import warning
from logging import warning, info
from operator import or_
from .containers import QueryContainer, QueryCGRContainer, MoleculeContainer, CGRContainer, ReactionContainer

Expand Down Expand Up @@ -317,6 +317,8 @@ def __remap(structures):
if intersection:
mapping = {k: v for k, v in zip(intersection, count(max(checked_atoms) + 1))}
structure = structure.remap(mapping, copy=True)
info("some atoms in input structures had the same numbers.\n"
f"atoms {list(mapping)} were remapped to {list(mapping.values())}")
checked_atoms.update(structure.atoms_numbers)
checked.append(structure)
return checked
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