YANGJJ93_MS

icon company NTU icon location singapore icon location Mass spectrometry datamining, developing algorithms for targeted and untargeted chemical screening (NTA), QSAR based chemical property prediction

Results 2 issues of YANGJJ93_MS

rcdk::matches() function bugs

3 comment

There is an issue for substructure match function. I got true value even if the substructure is not in the query molecule. Please include a minimal reproducible example (AKA a...

eval.desc return error : "segfault from C stack overflow"

I was using eval.desc for descriptors calculation. The stack overflow issue popped up when the function was calculating "gravitational IndexDescriptor" from time to time. --- Brief description of the problem...