Comments (2)
Cool! 😊 (The graphics are certainly the best part!)
Both file formats are pretty standard in the computational chemistry world. PDB is the format of the Protein Data Bank and there's a description of it here: https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/tutorials/pdbintro.html
SDF is I guess some kind of wrapper for I think mol2, there's a description here: https://www.nonlinear.com/progenesis/sdf-studio/v0.9/faq/sdf-file-format-guidance.aspx
I'm not confident my code precisely follows either specification completely, only that the output is good enough for viewers like ngl and JSmol and that my classes can read other websites' files.
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Added PDB and SDF as entries in the glossary.
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Related Issues (20)
- Break molecular interaction test out to separate entry in unit_test_express.
- TAAR test is failing in stable branch.
- Create internal contacts activation .cpp for TAARs.
- Add additional executables to running process check.
- Move all test data to the testdata folder.
- Group test arabinose fails in stable branch on some systems. HOT 2
- Cinnamaldehyde grouping is producing a strange result.
- Possible mechanism for OR51E2 activation by ionones. HOT 1
- Are the predictions just a random number generator? HOT 4
- Incorrect rotatable bonds in complex cyclic compounds.
- Increase memory robustness. HOT 4
- Possible mechanism for OR1A1 activation.
- Amino test is failing in stable branch. HOT 3
- Model PDBs do not match dock file contents.
- Ligand still pulling away from binding residues.
- Small performance opportunity in new Conjugation class.
- New Prediction Method for OR52 Receptors HOT 2
- Side chain clashes in docks. HOT 2
- Read all constants from a configuration file.
- Bond object reciprocity.
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