pemsley / coot

Software for macromolecular model-building
http://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/
GNU General Public License v3.0
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Searching monomer library broken #88

Open olibclarke opened 8 months ago

olibclarke commented 8 months ago

Hi Paul,

Searching the monomer library (in main, commit a311017) retrieves very few results. The chemical structures also look weird, but I suspect that is due to longstanding and previously reported issues for heme-like molecules in the CCP4 monomer library. I am testing here with the search string "hem", but also occurs with others - e.g. try "phosphatidyl", which brings up exactly one result in 1.06-pre, and many in 0.9.8.91.

Here I used the search string "hem" as an example, but it also occurs with others - e.g. try "phosphatidyl", which brings up exactly one result in 1.06-pre, and many in 0.9.8.91.

Coot 1.06-pre:

image

Coot 0.9.8.91: image

EDIT: The 2D depictions are indeed a bit messed up, here for 1FH:

image

EDIT 2: Minor thing - the drawings of the molecules should have a maximum size on screen, or higher base resolution, otherwise they look awful at the default size when there is only one result in the search:

image
pemsley commented 8 months ago

The major problem here, I suspect, is that the reference monomer library is different.

It seems that CCP4 distro is more up to date than the homebrew distro.

olibclarke commented 8 months ago

I don't think so - because I can use "get monomer" to get the ones that don't appear, they just don't appear in the search results..