Add ligands.

lanl · Oct 12, 2023 · a97c814 · a97c814
1 parent 84d3a83
commit a97c814
Showing 1 changed file with 15 additions and 1 deletion.
diff --git a/architector/io_ptable.py b/architector/io_ptable.py
@@ -602,7 +602,21 @@
 'pyridine_ester':{'smiles':'COC(=O)C1=CC(=CN=C1)C(=O)OC','coordList':[8],'ligType':'mono'},
 'tedga':{'smiles':'CCN(CC)C(=O)COCC(=O)N(CC)CC','coordList':[6,8,11],'ligType':'tri_mer_bent'},
 'hydroxyquinoline':{'smiles':'C1=CC2=C(C(=C(C)1)O)N=CC=C2','coordList':[7,8],'ligType':'bi_cis'}, # Functionalize 6
-'bi_benzimidazole':{'smiles':'C1=CC=C2C(=C1)NC(=N2)C3=NC4=CC=CC=C4N3','coordList':[8,10],'ligType':'bi_cis'} # Functionalize 6,17 with esters
+'bi_benzimidazole':{'smiles':'C1=CC=C2C(=C1)NC(=N2)C3=NC4=CC=CC=C4N3','coordList':[8,10],'ligType':'bi_cis'}, # Functionalize 6,17 with esters
+'acetate_mono':{'smiles':'CC(=O)[O-]','coordlist':[3],'ligType':'mono'},
+'acetate_bi':{'smiles':'CC(=O)[O-]','coordlist':[2,3],'ligType':'bi_cis_chelating'},
+'bisdimethylphosphineoxidemethane':{'smiles':'CP(C)(=O)CP(C)(C)=O','coordlist':[3,8],'ligType':'bis_cis'},
+'bisdimethylphosphineoxideethane':{'smiles':'CP(C)(=O)CCP(C)(C)=O','coordlist':[3,9],'ligType':'bis_cis'},
+'bisdimethylphosphineoxidepropane':{'smiles':'CP(C)(=O)CCCP(C)(C)=O','coordlist':[3,10],'ligType':'bis_cis'},
+'bisdimethylphosphineoxidebutane':{'smiles':'CP(C)(=O)CCCCP(C)(C)=O','coordlist':[3,11],'ligType':'bis_cis'},
+'bisdiphenylphosphineoxidmethane':{'smiles':'O=P(CP(=O)(c1ccccc1)c2ccccc2)(c3ccccc3)c4ccccc4','coordlist':[0,4],'ligType':'bis_cis'},
+'bisdicyclohexylphosphinoeoxidemethane':{'smiles':'O=P(CP(=O)(C1CCCCC1)C2CCCCC2)(C3CCCCC3)C4CCCCC4','coordList':[0,4],'ligType':'bi_cis'},
+'bisterbutylphosphinoeoxidemethane':{'smiles':'CC(C)(C)P(=O)(CP(=O)(C(C)(C)C)C(C)(C)C)C(C)(C)C','coordList':[5,8],'ligType':'bi_cis'},
+'bisadamphosphinoeoxidemethane':{'smiles':'O=P(CP(=O)(C23CC1CC(CC(C1)C2)C3)C56CC4CC(CC(C4)C5)C6)(C89CC7CC(CC(C7)C8)C9)C%11%12CC%10CC(CC(C%10)C%11)C%12',
+                                 'coordList':[0,4],'ligType':'bi_cis'}, #This works as isolated ligand - should be okay!
+'bisdimethylphosphinesulfidemethane':{'smiles':'CP(C)(=S)CP(C)(C)=S','coordlist':[3,8],'ligType':'bis_cis'},
+'bisdimethylphosphineselenidemethane':{'smiles':'CP(C)(=Se)CP(C)(C)=Se','coordlist':[3,8],'ligType':'bis_cis'},
+'bisdimethylphosphineteluridemethane':{'smiles':'CP(C)(=Te)CP(C)(C)=Te','coordlist':[3,8],'ligType':'bis_cis'},
 }