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Commit 41e1ac76 authored by Alexander Rose's avatar Alexander Rose
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improve peptide entity-subtype derivation

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/** /**
* Copyright (c) 2018-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
* *
* @author Alexander Rose <alexander.rose@weirdbyte.de> * @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author David Sehnal <david.sehnal@gmail.com> * @author David Sehnal <david.sehnal@gmail.com>
...@@ -14,7 +14,8 @@ export type EntitySubtype = ( ...@@ -14,7 +14,8 @@ export type EntitySubtype = (
mmCIF_Schema['entity_poly']['type']['T'] | mmCIF_Schema['entity_poly']['type']['T'] |
mmCIF_Schema['pdbx_entity_branch']['type']['T'] | mmCIF_Schema['pdbx_entity_branch']['type']['T'] |
'ion' | 'ion' |
'lipid' 'lipid' |
'peptide-like'
) )
export const EntitySubtype = Column.Schema.Aliased<EntitySubtype>(Column.Schema.Str('')); export const EntitySubtype = Column.Schema.Aliased<EntitySubtype>(Column.Schema.Str(''));
... ...
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/** /**
* Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * Copyright (c) 2017-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
* *
* @author Alexander Rose <alexander.rose@weirdbyte.de> * @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author David Sehnal <david.sehnal@gmail.com> * @author David Sehnal <david.sehnal@gmail.com>
...@@ -192,7 +192,7 @@ export const ProteinTerminusComponentTypeNames = new Set([ ...@@ -192,7 +192,7 @@ export const ProteinTerminusComponentTypeNames = new Set([
'L-PEPTIDE NH3 AMINO TERMINUS', 'L-PEPTIDE COOH CARBOXY TERMINUS' 'L-PEPTIDE NH3 AMINO TERMINUS', 'L-PEPTIDE COOH CARBOXY TERMINUS'
]); ]);
/** Chemical component type names for pepdite-like protein */ /** Chemical component type names for peptide-like protein */
export const OtherProteinComponentTypeNames = new Set([ export const OtherProteinComponentTypeNames = new Set([
'PEPTIDE LINKING', 'PEPTIDE-LIKE', 'PEPTIDE LINKING', 'PEPTIDE-LIKE',
]); ]);
...@@ -416,6 +416,8 @@ export function getEntitySubtype(compId: string, compType: string): EntitySubtyp ...@@ -416,6 +416,8 @@ export function getEntitySubtype(compId: string, compType: string): EntitySubtyp
return 'ion'; return 'ion';
} else if (LipidComponentTypeNames.has(compType) || LipidNames.has(compId)) { } else if (LipidComponentTypeNames.has(compType) || LipidNames.has(compId)) {
return 'lipid'; return 'lipid';
} else if (OtherProteinComponentTypeNames.has(compType)) {
return 'peptide-like';
} else { } else {
return 'other'; return 'other';
} }
... ...
......
...@@ -92,7 +92,7 @@ const polymer = StructureSelectionQuery('Polymer', MS.struct.modifier.union([ ...@@ -92,7 +92,7 @@ const polymer = StructureSelectionQuery('Polymer', MS.struct.modifier.union([
'entity-test': MS.core.logic.and([ 'entity-test': MS.core.logic.and([
MS.core.rel.eq([MS.ammp('entityType'), 'polymer']), MS.core.rel.eq([MS.ammp('entityType'), 'polymer']),
MS.core.str.match([ MS.core.str.match([
MS.re('(polypeptide|cyclic-pseudo-peptide|nucleotide|peptide nucleic acid)', 'i'), MS.re('(polypeptide|cyclic-pseudo-peptide|peptide-like|nucleotide|peptide nucleic acid)', 'i'),
MS.ammp('entitySubtype') MS.ammp('entitySubtype')
]) ])
]) ])
...@@ -122,7 +122,7 @@ const trace = StructureSelectionQuery('Trace', MS.struct.modifier.union([ ...@@ -122,7 +122,7 @@ const trace = StructureSelectionQuery('Trace', MS.struct.modifier.union([
const _proteinEntityTest = MS.core.logic.and([ const _proteinEntityTest = MS.core.logic.and([
MS.core.rel.eq([MS.ammp('entityType'), 'polymer']), MS.core.rel.eq([MS.ammp('entityType'), 'polymer']),
MS.core.str.match([ MS.core.str.match([
MS.re('(polypeptide|cyclic-pseudo-peptide)', 'i'), MS.re('(polypeptide|cyclic-pseudo-peptide|peptide-like)', 'i'),
MS.ammp('entitySubtype') MS.ammp('entitySubtype')
]) ])
]); ]);
... ...
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