Profile cover photo
Profile photo
John Mayfield
104 followers
104 followers
About
John's posts

Post has attachment
John Mayfield commented on a post on Blogger.
As of 19th December 2016 John May has changed his legal name to John Mayfield. (apparently Wikipedia requires a citation)

Post has attachment
Sad to hear

Post has attachment
John Mayfield commented on a post on Blogger.
Sounds neat... but just found this on HMDB on first try. Others do hash to the same so it does work just maybe has false negatives which is undesirable for a hashcode (FP=Okay)?

Spectrum in HMDB: http://www.hmdb.ca/spectra/c_ms/2161
Spectrum in MONA: http://mona.fiehnlab.ucdavis.edu/spectra/display/HMDB00010_2161

Clicking the SPLASH form HMDB doesn't link to MONA, I'm guessing due to the hash difference.

HMDB Splash: splash10-0v00-3962100000-dc012225743e8174ee72
MONA Splash: splash10-0v00-3962100000-523c936cb2e0caf63664

Post has attachment
John Mayfield commented on a post on Blogger.
"which will only happen when CDK 1.5.x becomes the new stable release" - don't put off until tomorrow what you can do today.

I'd go as far to say as anything still using CDK 1.4.x is broken and should be avoided. CDK 1.5.x is far more robust, faster and actually usable. There were huge API changes made before I joined the project which are regrettable but the distinction between a stable/unstable is somewhat arbitrary, API changes are always bad and should be minimised. We don't have enough developers to maintain two versions (i.e. a stable/unstable) so projects can either move with us or forever be broken.

Post has attachment

Post has attachment
The joy of old files floating about - "The number of different +Chemistry Development Kit  lines is not because of a version number but because +Chemistry Development Kit doesn't format the line correctly". Just checked and definitely correct in the recent versions unfortunately no way to patch the past.

Post has attachment
Some recent work at +NextMove Software on processing ChemDraw sketches.

Post has attachment
Finally got around to updating CDK Depict, slightly better API with more features exposed in the web interface. http://cdkdepict-openchem.rhcloud.com/depict.html
Photo

Post has attachment

Post has attachment
Should CDK accept the junk SMILES from ChEMBL?

https://sourceforge.net/p/cdk/bugs/1378/
Wait while more posts are being loaded