Re: [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released

Ooh, sorry - I see it didn’t get into the docs. :-( You can just say: .. --gen3d fastest The levels are: fastest fast med or medium slow or better slowest or best The different levels correspond to different # of conformers and optimization steps. For example fastest will skip conformer genera

[Open Babel] Formal Charge : Convert chem draw cdx file to smi file

Hi all, Thank you so much for your kind advice and great efforts. Could you please teach me how to convert "chem draw cdx file" to "smi file" with keeping the formal charges of atoms. i have used OpenBabel2.3.2a_Windows. Examples: ChemDraw cdx binary files, 1. -NO2 (character typing "NO2" )

Re: [Open Babel] ANNOUNCE: Open Babel 2.4.0 Released

That's great Geoff! Thank you for the info and congrats again for the new OB version! Gio -- View this message in context: http://forums.openbabel.org/ANNOUNCE-Open-Babel-2-4-0-Released-tp4659490p4659505.html Sent from the General discussion mailing list archive at Nabble.com.

Re: [Open Babel] Building a molecule ( with SMILES) along a given vector

Hi, Sorry for the late answer! Thank you very much for your suggestion. I used python and It's works! Thank you again! :) -- View this message in context: http://forums.openbabel.org/Building-a-molecule-with-SMILES-along-a-given-vector-tp4659413p4659502.html Sent from the General discussion

[Open Babel] one for obdepict

Hi all, if anyone's collecting test cases for OBDepict, the attached SDF when run through mol.write(format="svg", opt={ "a" : None, "i" : None, "b" : "none" }) produce the attached SVG -- note the 7-bond ring carbons. PubChem 3D SDF for CID 5057 before atom reordering produces an OK picture, in