Noah
Noah
Thanks for looking into this. Regarding parameterised mols not containing stereo-information, how are you able to tell this? When I look at the molecule in 2D (._sire_object.view2d()) it looks like...
Interesting, I wasn't aware of that RDKit function - that's actually very useful. Managed to get around my issues by using it post-conversion, since the 3D information is retained (even...
Okay that's useful to know, thanks for pointing that out. Original issue is all sorted on my end :)
Hey @lohedges Thanks for the reply! I'll have a go at patching the _amber.py file in the meantime so that it includes the -dr no flag. This means that 'acdoctor'...
Hi @lohedges, I'm wondering if there any plans for future releases to include parameterisation arguments that can be parsed to antechamber? The patch I'm using to include the '-dr no'...
That'd be perfect, thank you!
Just letting you know I've been running into this same error which appears to be the same as issue #323
Looks like this was fixed with d024c4e846fea83c090afcbe89a313eeee8ec01e