Add the option to wedge two bonds at chiral centers#6108
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into the Chirality namespace (since it's not just connected to mol files)
bp-kelley
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Feb 19, 2023
| auto [chiNbrs, nChiralNbrs] = detail::countChiralNbrs(mol, noNbrs); | ||
| if (chiNbrs) { | ||
| std::sort(indices.begin(), indices.end(), [&](auto i1, auto i2) { | ||
| return nChiralNbrs[i1] < nChiralNbrs[i2]; |
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You're going to love this one:
Basically clang is being anal with the specification that tuple unpacking never makes variables and lambdas must only implicitly bind variables.
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I believe you can resolve this as follows:
std::sort(indices.begin(), indices.end(), [&, nChiralNbrs=nChiralNbrs](auto i1, auto i2) {
return nChiralNbrs[i1] < nChiralNbrs[i2];
});
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Thanks for pointing that out.
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|
Hey, it worked! |
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@bp-kelley: if you have a chance to look at this again, I think it's ready for review |
bp-kelley
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Mar 10, 2023
bp-kelley
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Mar 10, 2023
bp-kelley
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Mar 10, 2023
This was referenced Jun 1, 2023
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Some style guides suggest including wedges at chiral centers. This adds a modification to
WedgeMolBonds()to allow two neighboring bonds to be wedged:Here's an example of what this does:
There's also some refactoring of the bond wedging code, including pulling it out into a separate source file.
At the moment the functionality here is limited to tetrahedral stereo. The refactoring and cleanup is intended to make it easier to get this working with non-tetrahedral stereo.