Re: [Open Babel] generate 3D coordinates based on a scaffold

> You could probably code something like this using the OBBuilder code, but it > would take some work (i.e, it sounds like you'd need to remove or mutate some > atoms, adjust bond lengths, grow new fragments). > > I assume the idea is to do this in an automated fashion, or I'd suggest doing > it

Re: [Open Babel] Disabled aromaticity conversion in SMILES

There's no option to disable it I'm afraid. - Noel On 12 April 2012 14:58, Camille Gardet wrote: > Hello, > > ** ** > > Actually, OpenBabel add aromaticity in SMILES, eg : > > ** ** > > This SMILES : C1=CC2C=CC3CC=CC4C=CC(=C1)C=2C=34 > > Is convert into : c1cc2ccc3CC=CC4C=Cc(c1)c2c3

[Open Babel] Disabled aromaticity conversion in SMILES

Hello, Actually, OpenBabel add aromaticity in SMILES, eg : This SMILES : C1=CC2C=CC3CC=CC4C=CC(=C1)C=2C=34 Is convert into : c1cc2ccc3CC=CC4C=Cc(c1)c2c34 I've already tried the option "-ocan" but aromaticity is still in : C1=CC2C=Cc3c4c2c(C1)ccc4ccc3 Is there any option/flag to use