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We currently have a check for atom count. However, we also need to check if the convertion fails. For example:
$ python mongochem.py ferrocene.cml ferrocene {'name': 'ferrocene', 'filename': 'ferrocene.cml'} ============================== *** Open Babel Warning in GetAtomicNum Cannot understand the element label X. ============================== *** Open Babel Warning in GetAtomicNum Cannot understand the element label X. ============================== *** Open Babel Warning in InChI code m1 :Unknown element(s): Xx ============================== *** Open Babel Error in InChI code InChI generation failed ============================== *** Open Babel Warning in InChI code m1 :Unknown element(s): Xx ============================== *** Open Babel Error in InChI code InChI generation failed JSON output follows: [{"inchikey": "", "xyz": "23\nm1\nC 3.60742 1.17022 1.70118\nC 2.45209 1.79763 2.19417\nC 1.36958 1.40787 1.38882\nC 1.85638 0.53814 0.39997\nC 3.23919 0.39222 0.59286\nC 2.15027 -0.67100 4.09665\nC 3.14638 -1.40054 3.42840\nC 2.53860 -2.09663 2.37108\nC 1.16761 -1.79507 2.38537\nC 0.92800 -0.91485 3.45213\nFe 2.24399 -0.15862 2.19981\nXx 2.50493 1.06122 1.25540\nXx 1.98617 -1.37562 3.14673\nH 4.61389 1.26971 2.10767\nH 2.40402 2.46920 3.05136\nH 0.33369 1.72469 1.50995\nH 1.26456 0.06005 -0.38059\nH 3.90960 -0.21830 -0.01205\nH 2.29969 -0.02792 4.96395\nH 4.20544 -1.42263 3.68532\nH 3.04244 -2.75525 1.66364\nH 0.42022 -2.17733 1.69011\nH -0.03811 -0.49429 3.73118\n", "inchi": "", "name": "ferrocene"}]
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We currently have a check for atom count. However, we also need to check if the convertion fails. For example:
The text was updated successfully, but these errors were encountered: