pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity

add D-serine and D-tyrosine (#3683)

Browse Source
This commit is contained in:
magattaca
2021-01-15 13:10:36 +09:00
committed by GitHub
parent 8463f60780
commit fe2ba0fe1a
1 changed files with 21 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
Code/GraphMol/FileParsers/SequenceParsers.cpp
View File

@@ -281,6 +281,10 @@ static void CreateAminoAcid(RWMol *mol, const char *aa, Atom *&r1, Atom *&r2,
CreateAABond(mol, atom[0], atom[1], 1);
CreateAABond(mol, atom[1], atom[2], 2);
CreateAABond(mol, atom[1], atom[3], 1);
} else if (!strcmp(aa, "DSN")) {
CreateAABackbone(mol, r1, r2, atom[0], info, -1);
atom[1] = CreateAAAtom(mol, " OG ", info);
CreateAABond(mol, atom[0], atom[1], 1);
} else if (!strcmp(aa, "DTH")) {
CreateAABackbone(mol, r1, r2, atom[0], info, -1);
atom[1] = CreateAAAtom(mol, " OG1", info);
@@ -310,6 +314,23 @@ static void CreateAminoAcid(RWMol *mol, const char *aa, Atom *&r1, Atom *&r2,
CreateAABond(mol, atom[6], atom[8], 2);
CreateAABond(mol, atom[7], atom[9], 2);
CreateAABond(mol, atom[8], atom[9], 1);
} else if (!strcmp(aa, "DTY")) {
CreateAABackbone(mol, r1, r2, atom[0], info, -1);
atom[1] = CreateAAAtom(mol, " CG ", info);
atom[2] = CreateAAAtom(mol, " CD1", info);
atom[3] = CreateAAAtom(mol, " CD2", info);
atom[4] = CreateAAAtom(mol, " CE1", info);
atom[5] = CreateAAAtom(mol, " CE2", info);
atom[6] = CreateAAAtom(mol, " CZ ", info);
atom[7] = CreateAAAtom(mol, " OH ", info);
CreateAABond(mol, atom[0], atom[1], 1);
CreateAABond(mol, atom[1], atom[2], 2);
CreateAABond(mol, atom[2], atom[4], 1);
CreateAABond(mol, atom[4], atom[6], 2);
CreateAABond(mol, atom[6], atom[5], 1);
CreateAABond(mol, atom[5], atom[3], 2);
CreateAABond(mol, atom[3], atom[1], 1);
CreateAABond(mol, atom[6], atom[7], 1);
} else if (!strcmp(aa, "DVA")) {
info.setIsHeteroAtom(true);
CreateAABackbone(mol, r1, r2, atom[0], info, -1);