rlabduke / reduce

Reduce - tool for adding and correcting hydrogens in PDB files
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Easy installation using package manager #55

Closed eunos-1128 closed 6 months ago

eunos-1128 commented 6 months ago

Dear all,

Thank you for developing the great package.

Currently, to install the latest version it seems that using make is the only option.

However, are there any plans to make it possible to install via conda or OS package managers?

Best,

russell-taylor commented 6 months ago

Very glad that you are finding the tool to be helpful!

Recent development effort has gone into porting the code to be installed as part of CCTBX, with the command-line name mmtbx.reduce2.

The overall project repository is at https://github.com/cctbx/cctbx_project (which has installation instructions in the README.md) and the specific directory is at https://github.com/cctbx/cctbx_project/tree/master/mmtbx/reduce

There is a link at the bottom of the project's README.md that points to a Google document that describes the current state of the project.

eunos-1128 commented 6 months ago

@russell-taylor

Thank you for explaining the situation.

Can I ask a question for mmtbx.reduce2?

Is there any documant describing reduce and mmtbx.reduce2?

I want to know the differences between the two versions because of switching.

russell-taylor commented 6 months ago

The relationship between Reduce and Reduce2 is described in the README.md associated with Reduce2 at https://github.com/cctbx/cctbx_project/blob/master/mmtbx/reduce/README.md and in the Reduce2 Status and Planning document linked from it, which is at https://docs.google.com/document/d/1ogzS6QlBnPJRGU2CNzHvw0KhV8E5fXdwO1TwUEM7GQc/edit#heading=h.pejxuuanr2uc

As of now, there are some serious outstanding issues with Reduce2 that might keep you from switching, even though there are improvements as well. These are listed in the documents pointed to.

eunos-1128 commented 6 months ago

Thank you for your detailed answer.

I will check them out!