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replace PF3 with SMILES generated mol2 #251

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merged 2 commits into from
Jul 19, 2024
Merged

replace PF3 with SMILES generated mol2 #251

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129efb0
replace PF3 with SMILES generated mol2
dbkchu Jul 19, 2024
9f69242
[pre-commit.ci] auto fixes from pre-commit hooks
pre-commit-ci[bot] Jul 19, 2024
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2 changes: 1 addition & 1 deletion molSimplify/Ligands/ligands.dict
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Original file line number Diff line number Diff line change
Expand Up @@ -183,7 +183,7 @@ ox:oxalate.mol,oxate,1 4,build bidentate,A,-2
oxo:oxygen.mol,oxo,0,build small,N,-2
pcy3:PCy3.mol,pcy3,0,build bulky big,BA,0
pentacyanopentadienide:pentacyanocyclopentadienide.mol,pcyanopent,1,build bulky,A,-1
pf3:phosphorustrifluoride.mol,pf3,1,build small,BA,0
pf3:pf3.mol2,pf3,1,build small,BA,0
ph2-:ph2-.mol,ph2-,0,build functionalize small,N,-1
ph3:ph3.mol,ph3,0,build functionalize small,N,0
phen:phen.mol,phen,9 12,build bidentate,BA,0
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19 changes: 19 additions & 0 deletions molSimplify/Ligands/pf3.mol2
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Original file line number Diff line number Diff line change
@@ -0,0 +1,19 @@
@<TRIPOS>MOLECULE
pf3.mol2
4 3 1
SMALL
PartialCharges
****
Generated from molSimplify

@<TRIPOS>ATOM
1 F1 1.215917934819222 0.0666657847598425 -0.005857293024108329 F 1 RES1 0.0
2 P1 2.7546239026034516 -0.2682925621616243 -0.034209056581309884 P.3 1 RES1 0.0
3 F2 3.1090617015157433 0.8313972878801463 -1.1045721415058223 F 1 RES1 0.0
4 F3 3.1090574085440688 0.635819556544132 1.2057809186362327 F 1 RES1 0.0
@<TRIPOS>BOND
1 1 2 1
1 2 3 1
1 2 4 1
@<TRIPOS>SUBSTRUCTURE
1 RES1 4
12 changes: 0 additions & 12 deletions molSimplify/Ligands/phosphorustrifluoride.mol
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