{"shas":[["421ff81714db61f136331978cc3c80c1d06bdf6f","3b479e37c4f92713801a640a9812614d3444f064@mit.edu","reconfigured InChI generation process to use MOL file as intermediate\n\nnewer versions of OpenBabel seem to use InChI v1.03 behind the scenes, which often produces Standard InChI output (which includes an unwanted S in the string, making comparison more difficult); also the two-option \"-xX 'DoNotAddH FixedH'\" does not seem to be working properly with newer versions of OpenBabel (instead produces \"FixedH'\" file); an alternative -xF should introduce the FixedH option without error, but I don't think this works with older versions of OpenBabel\nSo, what we do instead is to convert to MOL file with OpenBabel, then use the same InChI-generation functionality from (cInChI-1) used elsewhere (with InChI process step now separated out to allow more general usage)\nalso, MOL files in QMFiles folder will be nice to easily visualize in Gaussview (otherwise not easily seen in the case of MOPAC and MM4 results)","Gregory Magoon"]],"ref":"refs/heads/threeDcheck","size":1,"head":"421ff81714db61f136331978cc3c80c1d06bdf6f","push_id":43701136}