From: Miguel <mt...@mt...> - 2003-03-07 03:06:27
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START VOTING BALLOT =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Name: Miguel Howard Email: mt...@mt... PGP/GPG key: I vote [X] YES [ ] NO on the acceptance of RFC #13 "use of get/setFlag and get/setPointer = in ChemObject". The content of this RFC can be found at http://cdk.sourceforge.net/rfc13.html. =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D END VOTING BALLOT -------------------------------------------------- Miguel Howard mi...@ho... c/Pe=F1a Primera 11-13 esc dcha 6B 37002 Salamanca Espa=F1a Spain -------------------------------------------------- telefono casa 923 27 10 82 movil 650 52 54 58 -------------------------------------------------- To call from the US dial 9:00 am Pacific US =3D home 011 34 923 27 10 82 12:00 noon Eastern US =3D cell 011 34 650 52 54 58 6:00 pm Spain -------------------------------------------------- |
From: Rajarshi G. <rx...@ps...> - 2004-02-05 21:17:39
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On Thu, 2004-02-05 at 16:00, Egon Willighagen wrote: > > (Solution I) > > if (logger.debugEnabled()) logger.debug(atom.toString()); > > If debug is *not* enabled, it will not execute the expensive toString() > calls... > > Personally, I think the solution makes the source code less readable, and > prefer to use another solution... I came up with two: > > (Solution II) > > use the 'patch' system of the build script to convert calls like > > logger.debug(msg) > > into > > // logger.debug(msg) > > That was my original thought. Only leave the logger.warn and .info in. I would think that the second solution would lead to the biggest speedups. But then a released package of the library would not be able to output any debug information in the case that a bug *did* turn up. Of course if each release of the library is deemed bugfree :) - then this would not be a problem. But from the point of view of someone using the library to write an external peice of code (i.e., not working on the CDK libs themselves), the presence of debug code that can be switched on via a flag (i.e., the first solution) might be useful in tracking bugs. > (Solution III) > > If really most time is spend on ChemObject.toString() methods, we could > also add a method LoggingTool.debug(ChemObject) which will do the > .toString() internally, only if debugging is enabled. That would mean that > the source code of most classes would actually simplify, instead of becoming > more complex. But, the performance gain might be less, because now and then, > Classes can still make complex debug messages without doing .toString()... This seems like a nicer way to implenent solution I - since then the actually library code will not require continous checks for a debug flag - which would be handled in the LoggingTool class itself. Personally, I prefer to have debugging output available via a flag. Maybe at each release 2 packages could be released - one with no debug facilities and one with debug facilities available via a flag. ------------------------------------------------------------------- Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- I'm related to people I don't relate to." -Calvin |
From: Geoff H. <ge...@ge...> - 2005-06-02 01:29:44
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I'm happy to announce the release of the first public snapshot of the Open Babel test file repository 2005-06-01. This repository is an open resource for the purposes of test molecules, scripts and results in various chemical file formats. Releases are expected several times a year. The test set includes 39 "canonical" files (including 20 formats) and 47 additional files. Many file formats have formal specifications (e.g., CML or PDB) but realistically, such specifications evolve, many files are passed around which do not adhere to these specifications, and without example reference files, the details of file format specifications are not always clear. Importantly these files can be used for testing import/export routines in many chemical programs, not just Open Babel. By providing such a resource, we hope that developers of chemical software will minimize bugs when translating chemical and molecular data between different file formats and different representations. Additionally, we hope to encourage the community of chemical software developers to support open, well-defined file formats to facilitate interconversion and collaboration in the chemical sciences. * For more information, check: <http://openbabel.sourceforge.net/ repository/> * To download the release: <http://sourceforge.net/project/ showfiles.php?group_id=40728&package_id=152710> * To discuss the release (ope...@li...): <http://sourceforge.net/mailarchive/forum.php?forum_id=45088> Please consider contributing files: http://sourceforge.net/tracker/? atid=740158&group_id=40728&func=browse Cheers, -Geoff (Please distribute this announcement as you see fit to chemistry/ cheminformtics software developers, etc.) |
From: zhen Q. <qx...@ya...> - 2006-02-11 19:06:08
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Hi, All, I am using CDK to develop a web application for chemical inventory.I am new to use CDK and have some questions while develop the software. My question is: 1 Can I make my program work with this function by CDK and how? The function is: the user can copy the chemical structure image produced by other application such as MDL ISISDraw, Chemsoft Chemdraw...... and paste the image from clip board to my application window, then save this image as mol file or sdf file format to the database(oracle). 2 Dose CDK provides API for Substructure search? if it does, can you provide some hints for usage or even example source. Thank you! Qixiong __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com |