What will RDChiral do when the template is adjusted to many reaction certers?

[Jourllker]

What a awesome work!!!
But I found that when using rdchiral.main.rdchiralRunText it only select a random reaction center if there are not only one reaction center adjusting the template. And the code and git seem do not refer to this, so what can i do if i want the result of all reaction centers when my template adjusting many reaction centers? Thanks!!!

[connorcoley]

Can you provide a specific example where this is happening?

[Jourllker]

For a single example, the template is '[C;H0;D3;+0:1]-[N;H1;D2;+0:3]>>[C;H0;D3;+0:1]-[Cl;H0;D1;+0].[N;H2;D1;+0:3]' and the reactant is "O=C(C1=CC=CC(C(F)(F)F)=C1)NC2=CC=CC(C(N(CC3)CN3C4=C(C=CN5)C5=NC=C4)=O)=C2". The template wants to break the C-N bond, and there are two C-N bonds in the reactant.

[connorcoley]

It looks like there's only one site that should match your template since it requires a secondary nitrogen, not a tertiary nitrogen (i.e., [N;H1;D2;+0:3])

[Jourllker]

Yeah, you are right. My example can not explain the issue.
If the molecule just like this, what will we get if use the template? The reaction center is in 1 or 2?

[connorcoley]

The routine for applying a template should return a list of outcomes in that case. In that specific case, however, I believe symmetry would mean thaht those two outcomes are collapsed into a single one. If you break the symmetry of the molecule and apply the template, you should see multiple outcomes

[Jourllker]

Yes, you are right. I have tried this that the rdchiralRunText returns a list. When there is only one site, the list contains only one element. If there are other sites, the list contains not only one element.
I'm so grateful for your help!