rdkit v2020.09.2

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Here is a list of all the pending dependencies (and their versions) for this repo. Please double check all dependencies before merging.

Name	Upstream Version	Current Version
rdkit	2020.09.2

Dependency Analysis

Please note that this analysis is highly experimental. The aim here is to make maintenance easier by inspecting the package's dependencies. Importantly this analysis does not support optional dependencies, please double check those before making changes. If you do not want hinting of this kind ever please add bot: inspection: false to your conda-forge.yml. If you encounter issues with this feature please ping the bot team conda-forge/bot.

Analysis of the source code shows a discrepancy between the library's imports and the package's stated requirements in the meta.yaml.

Packages found by inspection but not in the meta.yaml:

• recommonmark
• ipython
• yapf
• scipy
• sqlalchemy
• arm_pyart
• requests
• aiida-core
• matplotlib
• docutils
• reportlab
• scikit-learn
• pyqt
• pywin32
• aggdraw
• seaborn
• molvs

Packages found in the meta.yaml but not found by inspection:

• boost
• six

[conda-forge-linter]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

[jaimergp]

I guess most of those extra packages come from example scripts that use rdkit in the context of other tooling, but can you confirm @greglandrum? Also, do we still need six?

[mcs07]

Looks to me like six isn't needed anymore - it was vendored into rdkit.six and even that isn't really used anymore now python 2 has been dropped.

I don't think it's necessary to include any of those other packages. Some are only required for building the docs, others are related to things in the Contrib directory, which is not built/installed by this recipe anyway.

[greglandrum]

Looks to me like six isn't needed anymore - it was vendored into rdkit.six and even that isn't really used anymore now python 2 has been dropped.

Yeah, six shouldn't be needed anymore and should just be removed completely from the RDKit. I'll deprecate it and possibly remove it for the next feature release (I have to guess what the odds are that it's being used downstream in client code).

[greglandrum]

I don't think it's necessary to include any of those other packages. Some are only required for building the docs, others are related to things in the Contrib directory, which is not built/installed by this recipe anyway.

Some of them - aggdraw, reportlab, matplotlib - are used in the RDKit sping interface and/or legacy drawing code. I would have guessed that there are people still using this, but given that the conda installs don't actually install them, it seems unlikely that people are using them. Others that are being used in modules which people may or may not be using:

• sqlalchemy: used in the MolDb
• matplotlib: used in the similarity maps code as well as the legacy drawing code
• reportlab: used in rdkit.Dbase.DbReport
• molvs: used in the legacy molvs code that's still hanging around, we should remove that

[jaimergp]

What about this? We'll add:

• sqlalchemy
• matplotlib-base (instead of matplotlibso it's lighter on dependencies)
• reportlab

Since MolVS is legacy, going to be removed and nobody has complained so far, I'd say we shouldn't add it?

[jaimergp]

Will merge today unless somebody disagrees!