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RXN file format #25

Open lpatiny opened 6 years ago

lpatiny commented 6 years ago

The RXN format allows to specify the number of reagents and products

image

However there is something over the arrow in JSME the generated RXN contains 3 values and I don't know if this standard is define somewhere because my RXN parser fails because of this.

$RXN

JME Molecular Editor
 3  1  1
$MOL
CC(=O)OI(OC(C)=O)c1ccccc1.C/C=C/C(=O)O.CC[N+](CC)(CC)CC>[Br-]>C/C=C/Br
JME 2017-11-16 Fri Dec 08 10:52:32 GMT+100 2017

15 15  0  0  0  0  0  0  0  0999 V2000
   3.6638    0.6822    0.0000 I   0  0  0  0  0  0
lpatiny commented 6 years ago

In all the cases seems there is a bug in the count because here I put 5 molecules and the sum is only 4 ...

image

lpatiny commented 6 years ago

You can test it on http://www.cheminfo.org/?viewURL=https%3A%2F%2Fcouch.cheminfo.org%2Fcheminfo-public%2F62fd564036a8dfec654758da85e62e60%2Fview.json&loadversion=true&fillsearch=Check+RXN+and+JSME