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Automatic selection of mol v2000 or mol v3000 encoding #1852
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getMolfile
default setting
Files for testing: There are two files: v2000 and v3000. You can open one of these files, then call |
For reference. Situations, when v3000 format must be used:
|
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Is your feature request related to a problem? Please describe.
Introduce a single method to get a molfile from a structure. For now, calling
ketcher.getMolfile('v2000')
can not be applied for certain features such as enhanced stereochemistry. So you need to call theketcher.getMolfile('v3000')
. With this approach you need to know, which version of molfile is supposed to be used.It is required to simplify determining versions of molfile and make this process automatic.
Describe the solution you'd like
It is proposed to make version of Molfile parameter optional. Calling
ketcher.getMolfile()
should return the result for v2000 if possible and if not for v3000.Note: automatic version selection is already implemented on indigo side. It is required to set
molfile-saving-mode: 'auto'
.For more information, refer https://lifescience.opensource.epam.com/indigo/options/input-output-options.html#molfile-saving-mode
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