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f4f672d514
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|---|---|---|---|
| f4f672d514 | |||
| 859ee4e04d | |||
| 56d27f5a8c |
12
src/main.py
12
src/main.py
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@ -2,3 +2,15 @@
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# Build first residue including sidechain
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# Add ghost C' for first NeRF iteration
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# Using C
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from protein.residue import Residue, ResidueName
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from geometry.backbone import GEO, ORI
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met1 = Residue(ResidueName.MET)
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print(met1.name.value)
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for atom in ORI:
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met1.backbone["atoms"][atom] = ORI[atom]
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print(met1.backbone["atoms"])
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0
src/protein/__init__.py
Normal file
0
src/protein/__init__.py
Normal file
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@ -29,12 +29,12 @@ class Residue():
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self.name = name
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self.backbone = {
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atoms: { "N": None, "CA": None, "C": None, "O": None },
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phi: None,
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psi: None
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'atoms': { "N": None, "CA": None, "C": None, "O": None },
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'phi': None,
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'psi': None
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}
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self.sidechain = {
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atoms: {},
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chis: []
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'atoms': {},
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'chis': []
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}
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