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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
21 stars 0 forks source link

Rename the package and update its requirement in the README file #54

Closed xiaoruiDong closed 11 months ago

xiaoruiDong commented 11 months ago

This discussion may be more proper to be put in the issues tab, but since we only have a few (5) active developers, I just opened a PR and listed everyone as a reviewer (@PattanaikL @shihchengli @kspieks @hwpang .

Here, I want to propose a new interpretation for RDMC. The original interpretation is an RDKit Wrapper for molecules and conformers, and the original scope of RDMC was indeed a wrapper for RDKit to simplify how we use RDKit. But as of today, the functionality of RDMC has greatly expanded thanks to everyone's effort. It might be a good time to change its interpretation.

  1. I don't have a strong impetus to change the acronym "RDMC". I think we probably want to use the same abbreviation, as it is already a name we advertise at places (conferences, meetings, talks). Changing "RDMC" will also involve changing the module names and potentially break people's current code/workflow.

  2. I am proposing "Reaction Data and Molecular Conformer" as a candidate. I will say this helps summarize the most essential functionalities and use cases achieved by RDMC. I am pretty open to other suggestions and we can vote to decide which new interpretations are better.

Let me know your thoughts and suggestions.

P.S. this PR modifies the README file, where I just changed the "Requirement" Section to make it consistent with environment.yml.

hwpang commented 11 months ago

I like the new name and also like the idea to keep the acronym.

shihchengli commented 11 months ago

I like the new interpretation, and the change makes sense to me.