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option for mandatory amchi conversion #546

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option for mandatory amchi conversion #546

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c07423a
option for mandatory amchi conversion
Mar 25, 2024
b4aea56
Merge branch 'dev' into dev
lpratalimaffei Aug 7, 2024
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12 changes: 6 additions & 6 deletions automol/chi/_conv.py
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Original file line number Diff line number Diff line change
Expand Up @@ -227,11 +227,11 @@ def canonical_enantiomer_reaction(rct_chi, prd_chi):
# # InCHI string converters
def inchi_to_amchi(ich, convert=True, printlog=True):
"""For an InChI string with stereo convert to an AMChI

Since stereo conversions are expensive, function checks
if input string is an InChI, w/ stereo, for species
with resonance stabilization. Then it attempts the
conversion.
Since stereo conversions are expensive, function checks
if input string is an InChI, w/ stereo, for species
with resonance stabilization. Then it attempts the
conversion.
If convert=True: converts bad inchis in any case

Note that these results still depend on the InChI code
algorithm not building an incorrect geometry, so this
Expand All @@ -240,7 +240,7 @@ def inchi_to_amchi(ich, convert=True, printlog=True):

chi = ich
if amchi.prefix(ich) == "InChI":
if amchi.stereo_layers(ich):
if amchi.stereo_layers(ich) or convert==True:
if is_bad(ich):
geo = amchi.geometry(ich)
chi = geom.chi(geo)
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