Closed OlgaGKononova closed 11 months ago
Hey @OlgaGKononova , this is expected behavior. --enumerate_tautomer = True
only works for smi
input format. The design thought is as follows: For SDF input, the molecule information (tautomer and steric center) is already known, so there is no need to enumerate them.
Using SDF as the input is a new feature. I haven't added corresponding documentation and usage case for it. Sorry for the confusion. Better documentation is on the way. We are planning to release AIMNET2 in Auto3D very soon (probably within 1 or 2 weeks). So there is some lag in fixing some pubic features.
Thank you @LiuCMU . Looking forward to the updates.
Describe the bug Running the code with sdf file as input and
--enumerate_tautomer = True
gives an error:And calculations are getting frozen.
To Reproduce Steps to reproduce the behavior:
python ../Auto3D_pkg/auto3D.py stereo_test/tautomers_test.sdf --k 5 --enumerate_tautomer True --tauto_engine rdkit
Expected behavior Generates tautomers if structure is ambiguous.
System information: