cheminfo / cheminfo/jsme

RXN file format

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#25 2 comments 0 reactions 1 assignee Claimed by @brunob54 View on GitHub
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Description

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

![image](https://user-images.githubusercontent.com/1484241/33823715-5a8337ee-de5c-11e7-9f01-e47f1f356403.png)

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
```

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