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CanageekIt's done.I've made all the changes needed to support the UXD v2 files that I get when converting a binary blob RAW4 file using Bruker's conversion utility. I also removed a bunch of hard coded information and move that to settings files, so it'll be much easier for someone from another university to use this software as it's at least a bit less specific to my x-rays<a href="https://wandering.shop/tags/RealTimeChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#RealTimeChem</a> <a href="https://wandering.shop/tags/Programming" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Programming</a>

CanageekI do have to rewrite some of the code I wrote yesterday as I'm hard coding things that I could be pulling from the settings file, and I'd like this program to work for humans who are not me working in this specific x-ray lab.<a href="https://wandering.shop/tags/RealTimeChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#RealTimeChem</a> <a href="https://wandering.shop/tags/XRD" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#XRD</a> <a href="https://wandering.shop/tags/diffraction" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#diffraction</a> <a href="https://wandering.shop/tags/Programming" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Programming</a>

CanageekSo apparently at some point I wrote up an entire xrd parameter file definition, implemented two example files and wrote all the code to loaded into my program. no this compliments my new code where I load in a crystallographer override file for a set of experiments, not duplicates it but I still have no memory of writing this part of my program <a href="https://wandering.shop/tags/RealTimeChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#RealTimeChem</a> <a href="https://wandering.shop/tags/Programming" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Programming</a>

CanageekOk. I think I've hauled most of the data that I'm CERTAIN about out of the UXD files, which is just adding new exceptions, watching for new lines to parse, and improving existing code and removing bad assumptions now that I've got a larger data set of input files. now the hard part, adding a new feature so I can specify a specific parameter via the command line since for some reason it is not present in the file<a href="https://wandering.shop/tags/RealTimeChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#RealTimeChem</a> <a href="https://wandering.shop/tags/programming" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#programming</a>

Jeremy MonatIf you need to draw rows and columns of molecules, my <a href="https://fosstodon.org/tags/RDKit" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#RDKit</a> code contribution MolsMatrixToGridImage() in the new 2023.09.1 release can make it easier. There are example use cases for synthesis and maximum common substructure in my guest post on the RDKit blog <a href="https://fosstodon.org/tags/chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#chemistry</a> <a href="https://fosstodon.org/tags/RealTimeChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#RealTimeChem</a> <a href="https://fosstodon.org/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#cheminformatics</a> <a href="https://greglandrum.github.io/rdkit-blog/" rel="nofollow noopener noreferrer" translate="no" target="_blank">https://greglandrum.github.io/rdkit-blog/</a>

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