tag:blogger.com,1999:blog-17889588.post951727643566623426..comments2024-03-13T07:14:55.283+01:00Comments on chem-bla-ics: CDK 1.2 Release CandidateEgon Willighagenhttp://www.blogger.com/profile/07470952136305035540noreply@blogger.comBlogger10125tag:blogger.com,1999:blog-17889588.post-70123631813094898502009-03-07T20:47:00.000+01:002009-03-07T20:47:00.000+01:00Yeah, that's code hacked up yesterday... I got you...Yeah, that's code hacked up yesterday... I got your email on it, and will check the works...<BR/><BR/>You should be able to use it as 'iterating' writer, but just passing it molecules repetitively... It just supports IMoleculeSet for small stuff too...<BR/><BR/>As SD properties, it serializes IMolecule.getProperties()...Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-74704809143218296722009-03-07T19:25:00.000+01:002009-03-07T19:25:00.000+01:00Looking at the src code, SDWriter seems to include...Looking at the src code, SDWriter seems to include the properties automatically. If so, great!Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-5239469285731298702009-03-07T19:21:00.000+01:002009-03-07T19:21:00.000+01:00Am using the nightly jar. New problem is that MDLW...Am using the nightly jar. New problem is that MDLWriter no longer allow setting of properties of SD files. Neither does SDFWriter. (This has changed since CDK 1.1.5)Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-49833260057271515572009-03-07T19:20:00.000+01:002009-03-07T19:20:00.000+01:00This comment has been removed by the author.Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-4914730810799862122009-03-07T13:03:00.000+01:002009-03-07T13:03:00.000+01:00Yes, the jar from Nightly helps.The 1.2.0 is the n...Yes, the jar from Nightly helps.<BR/><BR/>The 1.2.0 is the next release...Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-20051290598972574842009-03-07T11:06:00.000+01:002009-03-07T11:06:00.000+01:00That's great. My test suite currently doesn't get ...That's great. My test suite currently doesn't get very far without the iterator (required for reading the test molecules). The only other thing I noticed was that I needed to download the xerces jar to get the descriptorengine (MOLECULAR) to work. This wasn't necessary with the previous CDK.<BR/><BR/>I'm assuming I can get a new jar from nightly to continuing testing right? (if not - could you provide an updated one somehow?)<BR/><BR/>- NoelNoel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-40169962684893658372009-03-06T20:47:00.000+01:002009-03-06T20:47:00.000+01:00OK, I 'fixed' the code, and it uses Iterator again...OK, I 'fixed' the code, and it uses Iterator again.<BR/><BR/>Did you find any other problems with using the CDK 1.1.5 in Cinfony?Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-72992825015533115132009-03-06T18:48:00.000+01:002009-03-06T18:48:00.000+01:00Just had a quick look... (thanx for the rev info)....Just had a quick look... (thanx for the rev info)...<BR/><BR/>And I see that throwing CDKExceptions might very well conflict with the Iterator interface... I'll look into it asap...Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-38584954537158048402009-03-06T18:14:00.000+01:002009-03-06T18:14:00.000+01:00Ditto Jython + CDK 1.1.5. I see you removed this i...Ditto Jython + CDK 1.1.5. I see you removed this in SVN 10907. I hope it comes back. It seems that implementing this interface is necessary for easy iteration from other languages.Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-16421214553375191442009-03-06T17:37:00.000+01:002009-03-06T17:37:00.000+01:00Feature or bug? IteratingMDLReader no longer imple...Feature or bug? IteratingMDLReader no longer implements the java.util.Iterator interface, which causes iteration to fail from CPython/JPype. Is this intentional?Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.com