Hi Egon Here's a copy of what I posted originally but slightly recoded to have the functions return values instead of having them change passed objects as Rajarshi suggests. No other changes made (I hope!). I am currently trying to do a slightly more substantial recode which uses checking of each atom in the 'local' group of fused rings - but I have run into a few problems with determining which atoms to check. Still, it's looking quite promising.
Kevin -----Original Message----- From: Egon Willighagen [mailto:[email protected]] Sent: 17 March 2012 16:17 To: Lawson Kevin GBJH Cc: [email protected] Subject: Re: [Cdk-user] Deduce Bond System Tool On Sat, Mar 17, 2012 at 8:46 AM, Egon Willighagen <[email protected]> wrote: > Kevin, it has your patch, and two unit tests. Rajarshi made a few comments: https://github.com/egonw/cdk/commit/aaaca27a2655d876c07296bd9e008914bef7858a Kevin, could you please have a look at those? Particularly, the first two? Egon -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers Syngenta Limited, Registered in England No 2710846 Registered Office : Syngenta Limited, European Regional Centre, Priestley Road, Surrey Research Park, Guildford, Surrey, GU2 7YH, United Kingdom This message may contain confidential information. If you are not the designated recipient, please notify the sender immediately, and delete the original and any copies. Any use of the message by you is prohibited.
DeduceBondSystemTool.java
Description: DeduceBondSystemTool.java
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