Conversation
d-b-w
left a comment
d-b-w
left a comment
There was a problem hiding this comment.
Please add a test for this.
|
@ZontaNicola - |
|
@d-b-w I can see the commit with the test, does it not show up for you? |
| BOOST_TEST(bridgeAtom1->neighbors.size() == 2); | ||
| BOOST_TEST(bridgeAtom2->neighbors.size() == 2); | ||
| BOOST_TEST(bridgeAtom3->neighbors.size() == 2); | ||
| auto distance1 = (bridgeAtom1->getCoordinates() - bridgeAtom2->getCoordinates()).length(); |
There was a problem hiding this comment.
Would this be a good test case for areBondsNearIdeal()?
There was a problem hiding this comment.
no, these atoms are not bonded together and the distance is different from a bond lengths. This is testing that they are not too close to each other and drawn on top of each other
d-b-w
left a comment
d-b-w
left a comment
There was a problem hiding this comment.
thanks for adding the test, I totally missed it this morning when I was looking.
| } | ||
| } | ||
|
|
||
| f_m_ct { |
There was a problem hiding this comment.
Does the order of the templates in this file matter?
There was a problem hiding this comment.
they get matched in order, so theoretically I guess more frequent templates should go first, but in practice I don't think it would make a difference
There was a problem hiding this comment.
thanks, @ZontaNicola . I guess what I was worried about is if there are races between templates, what happens?
For use in Schrödinger release 2021-1. Set version in CMakelists to 2.0.1. This release includes a fix to rendering of bicyclic pentane (#87).
3 participants
I added a template for C1C2CC1C2 aka bicycle (1.1.1) pentane. I had to change the ring system semplification logic slightly so that the template is picked up.