Re: [Open Babel] SDF conversion test results

ones >> probably are. Chris has already some new code for implicit valence, >> and I keep meaning to put together a test set to try it out. >> >> Do you have any idea of the rough breakdown of the 878 failures into >> the 7 cases you list? >> >> - Noel >>

Re: [Open Babel] SDF conversion test results

Great! Thanks Noel! Robert >-Original Message- >From: Noel O'Boyle [mailto:baoille...@gmail.com] >Sent: Tuesday, August 23, 2011 12:29 PM >To: Róbert Kiss >Cc: openbabel-discuss@lists.sourceforge.net; Chris Morley >Subject: Re: [Open Babel] SDF conversion test

Re: [Open Babel] SDF conversion test results

lts > >On 23/08/2011 11:29, Noel O'Boyle wrote: >> I note that Chris has fixed some problems with metals, and we're down >> to 146 failures. > >Some notes on this are below. (I was waiting to make sure the changes >didn't cause mass test failure.) > >O

Re: [Open Babel] SDF conversion test results

.com] >Sent: Monday, August 29, 2011 5:45 PM >To: Róbert Kiss >Cc: openbabel-discuss@lists.sourceforge.net >Subject: Re: [Open Babel] SDF conversion test results > >Hi Robert, > >I've gotten the figure down to 120. > >69 of the remaining problems (as far as I can

[Open Babel] gen2D parameters, documentation

Dear Developers, Is there any documentation available on the --gen2D option of babel? It would be great to know more about how it works. We did some testing and it works well in general. But with some rather complicated molecules it really slows down. I was wondering if there are any parameters th

Re: [Open Babel] gen2D parameters, documentation

ail.com] >Sent: Tuesday, January 17, 2012 7:56 PM >To: Róbert Kiss >Cc: openbabel-discuss@lists.sourceforge.net >Subject: Re: [Open Babel] gen2D parameters, documentation > >Check out my revision r4534 at >http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabe

[Open Babel] OpenBabel components in mcule

Dear All, We are pleased to announce a major release of mcule. It includes live-docking, property filtering, sampler filter, and a new table view. Properties, such as logP, PSA, molar refractivity, number of rings, rotatable bonds, H-bond donors, H-bond acceptors, have been calculated by OpenBabe

[Open Babel] 1-Click Docking

Docking has never been easier! Mcule.com , the online drug discovery platform, is pleased to announce the release of the easiest molecular docking solution online: 1-Click Docking