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First of all, many thanks for this fantastic piece of software! I'm completely amazed about the speed of this ANN method.
The problem I have to deal with requires support of ultra-high dimensional …
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In the course of discussions reported in ticket #444 , we became aware that the current SO definition of “indel” (SO:1000032) is contrary to standard usage in our genetic research communities:
-Cur…
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The current data preprocessing pipeline uses the following steps:
1. Converts each variant peptide string into its canonical SMILES format (in a linear fashion)
2. Embeds/optimizesthe 3D coordinates…
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I've increased the [description column](https://www.synapse.org/#!Synapse:syn21895659/tables/) to 1000 chars, but some new descriptions are way over that limit in the merged datasets table:
```
1 …
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New terms for human IgG immunologlobulin complexes (part of the HIPC-CL collaboration)
These are pretty straight forward, similar to existing terms for IgA and IgD, except I have added a bit of com…
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It's too complicated to make an Orbital instance right now. You need to assign the attributes by hand, which is really clunky. ie
```
a = Orbitals(*mol.occ_alpha)
a.coeffs[:] = mol.occ_alpha_coef…
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Interactions between molecules generated in a graph format as part of OTAR-044. A neo4j graph database dump is available at ftp://ftp.ebi.ac.uk/pub/databases/intact/various/ot_graphdb/ot_graphdb.zip
…
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Our current representation of molecular Gaussian basis sets is not ideal:
- not very intuitive
- not very pythonic
- mainly geared toward the FCHK format, but it requires non-intuitive manipulati…
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There's still a bug in the KRR code somewhere. `MLQM` reproduced the [Magraf and Reuter](https://pubs.acs.org/doi/10.1021/acs.jpca.8b04455) results for H2 quite well (MP2 or CCSD TATRs), but for other…
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I'm using this CSL file: http://www.zotero.org/styles/genome-research. It results in all paper titles being converted to sentence case, that is, all capital letters except the first are changed to low…