Comments for So much to do, so little time http://blog.rguha.net Trying to squeeze sense out of chemical data Mon, 02 Aug 2010 20:56:30 +0000 http://wordpress.org/?v=2.9.2 hourly 1 Comment on CINFlash Deadline Approaching by Rajarshi Guha http://blog.rguha.net/?p=727&cpage=1#comment-13230 Rajarshi Guha Mon, 02 Aug 2010 20:56:30 +0000 http://blog.rguha.net/?p=727#comment-13230 We have four so far. If you'd like to speak feel free to put one in (but note that it may or may not be selected if we get more than 8) We have four so far. If you’d like to speak feel free to put one in (but note that it may or may not be selected if we get more than 8)

]]> Comment on CINFlash Deadline Approaching by Egon Willighagen http://blog.rguha.net/?p=727&cpage=1#comment-13183 Egon Willighagen Mon, 02 Aug 2010 15:03:06 +0000 http://blog.rguha.net/?p=727#comment-13183 How are you doing in number of submissions? Would it be helpfull if I submit an abstract about CDK progress? How are you doing in number of submissions? Would it be helpfull if I submit an abstract about CDK progress?

]]> Comment on CDKDescUI Update by Rajarshi Guha http://blog.rguha.net/?p=638&cpage=1#comment-11931 Rajarshi Guha Sat, 24 Jul 2010 22:58:24 +0000 http://blog.rguha.net/?p=638#comment-11931 Peter, the latest version (1.1.1) now saves all data upto the point of cancellation Peter, the latest version (1.1.1) now saves all data upto the point of cancellation

]]> Comment on Manipulating SMARTS Queries by Andreas Maunz http://blog.rguha.net/?p=168&cpage=1#comment-11612 Andreas Maunz Thu, 22 Jul 2010 08:04:04 +0000 http://blog.rguha.net/?p=168#comment-11612 You can now find my solution on cs.maunz.de as a paper called "Latent Structure Pattern Mining". I exploit the canonical depth sequence formulation of the graph miner "Gaston". However, your above solution seems appealing for a viewer application based on CDK that we currently build. You can now find my solution on cs.maunz.de as a paper called “Latent Structure Pattern Mining”. I exploit the canonical depth sequence formulation of the graph miner “Gaston”.
However, your above solution seems appealing for a viewer application based on CDK that we currently build.

]]> Comment on Do the CDK Fingerprints Work? by Benchmarking the CDK Hybridization Fingerprinter at So much to do, so little time http://blog.rguha.net/?p=29&cpage=1#comment-11130 Benchmarking the CDK Hybridization Fingerprinter at So much to do, so little time Sat, 17 Jul 2010 01:59:30 +0000 http://rguha.wordpress.com/?p=108#comment-11130 [...] the utility of the fingerprint in a virtual screening scenario I evaluated enrichment curves (see here for a comprehensive comparison of CDK fingerprints) using the AID 692 MUV benchmark dataset. The [...] [...] the utility of the fingerprint in a virtual screening scenario I evaluated enrichment curves (see here for a comprehensive comparison of CDK fingerprints) using the AID 692 MUV benchmark dataset. The [...]

]]> Comment on CDKDescUI Update by Rajarshi Guha http://blog.rguha.net/?p=638&cpage=1#comment-10693 Rajarshi Guha Mon, 12 Jul 2010 01:42:24 +0000 http://blog.rguha.net/?p=638#comment-10693 Peter, thanks for pointing that out. Should be easy to fix Peter, thanks for pointing that out. Should be easy to fix

]]> Comment on Automating the Screening Pipeline by HTS and Message Queues at So much to do, so little time http://blog.rguha.net/?p=690&cpage=1#comment-10679 HTS and Message Queues at So much to do, so little time Sun, 11 Jul 2010 21:00:26 +0000 http://blog.rguha.net/?p=690#comment-10679 [...] my previous post I discussed how we’d like to automate some of our screens – starting from the primary [...] [...] my previous post I discussed how we’d like to automate some of our screens – starting from the primary [...]

]]> Comment on CDKDescUI Update by Peter Maas http://blog.rguha.net/?p=638&cpage=1#comment-10363 Peter Maas Wed, 07 Jul 2010 08:33:08 +0000 http://blog.rguha.net/?p=638#comment-10363 Hi Rajarshi, I ran into another issue running this over larger SD-files. When the program hangs on a problamitic entry like I reported above (btw, it also hangs on just Ar or He entry), I've to press cancel. In this case, none of the calculated values have been written and I've to start again. (As stated above, Kier Hall Descriptors are a pain in the x here. Cheers, Peter Hi Rajarshi, I ran into another issue running this over larger SD-files. When the program hangs on a problamitic entry like I reported above (btw, it also hangs on just Ar or He entry), I’ve to press cancel. In this case, none of the calculated values have been written and I’ve to start again. (As stated above, Kier Hall Descriptors are a pain in the x here.

Cheers,

Peter

]]> Comment on CDKDescUI Update by Peter Maas http://blog.rguha.net/?p=638&cpage=1#comment-10053 Peter Maas Wed, 30 Jun 2010 11:16:31 +0000 http://blog.rguha.net/?p=638#comment-10053 OK, I'll file a bug report. Not sure if I can assign it but I'll give it a shot. OK, I’ll file a bug report. Not sure if I can assign it but I’ll give it a shot.

]]> Comment on CDKDescUI Update by Rajarshi Guha http://blog.rguha.net/?p=638&cpage=1#comment-10008 Rajarshi Guha Mon, 28 Jun 2010 13:56:12 +0000 http://blog.rguha.net/?p=638#comment-10008 @Tobias, regarding IP, I know :( But the code is so convoluted I can't exactly see how to fix it without rewriting it. As for the topo indices - yes, the extensives substructure searching is killing it. Trying to make the SMARTS searcher use the new SMSD code, but just can't get enough time @Tobias, regarding IP, I know :(

But the code is so convoluted I can’t exactly see how to fix it without rewriting it. As for the topo indices – yes, the extensives substructure searching is killing it. Trying to make the SMARTS searcher use the new SMSD code, but just can’t get enough time

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