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You guys heard about CDK(chemistry development kit) ? How can i convert a SMIL structure (e.g C=C(C=0) ) into fingerprinter structure ( the output is in binary e.g. 0101110 ) ? Here a sample of the program PaDEL-Descriptor ..
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#2
Posted 11 March 2011 - 09:46 AM
ZekeDragon
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Writes binary right handed and hex left handed
Why not simply download the PaDEL source code, it's available on the website you directed us to. That would seem to me to be the simplest way, as I don't know much about the CDK or how fingerprints are represented as data. That and you don't really specify what you want other than to convert a SMIL structure.
Wow I changed my sig!
#3
Posted 11 March 2011 - 09:30 PM
xxxxjayxxx
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Programmer
ZekeDragon said:
Why not simply download the PaDEL source code, it's available on the website you directed us to. That would seem to me to be the simplest way, as I don't know much about the CDK or how fingerprints are represented as data. That and you don't really specify what you want other than to convert a SMIL structure.
Well I got a project then require me to convert a certain SMILE structure given by my lecturer into Fingerprint using fingerprinter. Then also convert the data base of SMILE ( where all other chemical structure can be found ) into Fingerprint also using fingerprinter. After all this is done compare see whether that certain SMILE structure had any similarity fingerprint with the database. Well I new to Java... Reading the source code is really too difficult for me :(
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