Richard, I have a question about the JavaScript implementation of InChI
creation. Are you the person to ask?
I have that working now at http://chemapps.stolaf.edu/jmol/jsmol/inchi.htm,
and I see excellent agreement with NCI/CADD.
But there is a problem. When trying a variety of options, I stumbled upon
this oddity trying this particular sequence:
[load page]
morphine
- no problem
[load page]
taxol
methanol
- no problem
[load page]
taxol
methanol
morphine
- inchi.js seems to have crashed or is looping or something. Morphine call
does not return, and no further processing of other molecules works.
[load page]
taxol
morphine
- same issue.
So it appears that taxol is pathological in that it sets something up such
that a *later* request for morphine fails. The taxol model from NCI/CADD is
worthless because it is a flat 2D model. inchi.js does return something:
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)
Omitted undefined stereo
but then after that it seems dead in the water *specifically for morphine*.
The call is made, no error is reported, and no further calls can be made.
Any way to debug this?
Bob
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