Update conda configs for v0.5 release

[scal444]

Reduced to 3 configs, one for each supported cuda

[greptile-apps]

Greptile Summary

This PR updates the conda-build CI matrix for the v0.5 release, trimming it from five configurations down to three — one per supported CUDA version (12.6, 12.9, 13.0). The config strings are also updated with more complete variant identifiers that now include explicit compiler and Boost library version components.

• Removed two intermediate Python/rdkit combinations on CUDA 12.9; the matrix now covers min/mid/max combos rather than every python × rdkit × cuda permutation.
• New config filenames (e.g. linux_64_c_compiler_version13…) include c_compiler_version, cxx_compiler_version, and libboost_* pins that were absent in the old strings, reflecting feedstock schema changes.

Confidence Score: 4/5

Safe to merge; the change is a straightforward matrix reduction with updated config identifiers, and the rest of the workflow is untouched.

The matrix trimming and new config strings look intentional and consistent with the stated goal. The only open question is whether the matrix.python labels still accurately reflect the Python version embedded in each new config file, since the Python component was dropped from the config filename. If the labels are wrong, artifact names are misleading but build correctness is unaffected.

.github/workflows/conda-build.yml — worth confirming the Python version actually built by each new config matches the matrix.python label used in artifact names.

Important Files Changed

Filename	Overview
.github/workflows/conda-build.yml	Matrix reduced from 5 to 3 entries (one per CUDA version); config strings updated to include compiler and boost version components but no longer encode Python version in the filename.

_{Reviews (1): Last reviewed commit: "Update conda configs for v0.5 release" | Re-trigger Greptile}

[scal444]

@evasnow1992 all of our CI will fail until this one gets in

[evasnow1992]

One minor point. Our README still contains the stale statement: “nvMolKit v0.2.0 supports RDKit 2024.09.6 and 2025.03.1. To install:”. We may want to update both the nvMolKit version and the new minimum RDKit version (2025.3.3).

[scal444]

Good point, missed that in the version bump PR, will add in a followup

[evasnow1992]

Changes look good to me. Thanks!