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Pip install instructions in docs, pyproject.toml changes to get nvMolKit's pypi page pretty#178

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scal444 merged 6 commits into
NVIDIA-Digital-Bio:mainfrom
scal444:docs/pip-install-instructions
May 20, 2026
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Pip install instructions in docs, pyproject.toml changes to get nvMolKit's pypi page pretty#178
scal444 merged 6 commits into
NVIDIA-Digital-Bio:mainfrom
scal444:docs/pip-install-instructions

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@scal444 scal444 commented May 20, 2026

Also includes a few env-var and dependency things that are used in a downstream PR for automating the pip build better.

scal444 added 2 commits May 20, 2026 11:15
Document the new pip distribution paths in both the top-level README and
the Sphinx docs: canonical PyPI install plus the PEP 503 simple index for
RDKit-pinned variant wheels at
nvidia-digital-bio.github.io/nvMolKit/wheels/.

Flesh out pyproject.toml with PyPI-display metadata (long description,
authors, license, keywords, classifiers, project URLs) and a
build-pipeline note on the rdkit dependency pin. Also widen
cibuildwheel's environment-pass so parallel-build env vars reach the
container.
@scal444 scal444 requested a review from evasnow1992 May 20, 2026 15:26
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greptile-apps Bot commented May 20, 2026

Greptile Summary

This PR adds pip installation documentation to both README.md and docs/index.rst, and enriches pyproject.toml with metadata (inline readme, license, authors, keywords, classifiers, project URLs) to improve the nvMolKit PyPI page appearance. A handful of build env vars (CMAKE_BUILD_PARALLEL_LEVEL, MAKEFLAGS, CONAN_CPU_COUNT) are added to environment-pass to support downstream build automation.

  • Docs: Both README.md and docs/index.rst now explain the standard pip install nvmolkit path and the per-RDKit-version pinned variant hosted on GitHub Pages.
  • pyproject.toml: Adds a rich inline readme block, SPDX license string, author info, keyword list, Python/topic classifiers, and canonical project URLs; no functional logic changes.

Confidence Score: 5/5

Documentation-only and metadata changes with no functional code modifications; safe to merge.

All changes are limited to documentation prose and PyPI metadata fields. No functional logic, build scripts, or library code is altered. The environment-pass addition is a straightforward passthrough of standard build-parallelization variables.

No files require special attention.

Important Files Changed

Filename Overview
README.md Adds pip installation section with standard and RDKit-pinned variant instructions
docs/index.rst Mirrors the pip installation instructions from README into the RST documentation
pyproject.toml Enriches PyPI metadata (description, readme, license, authors, keywords, classifiers, URLs) and extends environment-pass for build parallelization

Reviews (4): Last reviewed commit: "Undo broken python dep" | Re-trigger Greptile

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scal444 and others added 2 commits May 20, 2026 12:49
Co-authored-by: greptile-apps[bot] <165735046+greptile-apps[bot]@users.noreply.github.com>
Co-authored-by: greptile-apps[bot] <165735046+greptile-apps[bot]@users.noreply.github.com>
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Changes look good to me. Thanks!

@scal444 scal444 merged commit 8767035 into NVIDIA-Digital-Bio:main May 20, 2026
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2 participants