4
suppl = Chem.SDMolSupplier('1.sdf')
for mol in suppl:
if mol is None: continue
# print(mol.GetNumAtoms())
fps = [Chem.RDKFingerprint(x) for x in supply]
I am facing many errors:
ERROR: Problems encountered parsing Mol data, M END missing around line 16739
...
ERROR: Explicit valence for at...
I generated an FCIDUMP file, which is copied below
&FCI NORB=2, NELEC=2,MS2=0,UHF=.FALSE.,ORBSYM=1,5,ISYM=1, &END
6.74493103326006093745E-01 1 1 1 1
6.63472044860555665302E-01 1 1 2 2
6.63472044860555665302E-01 2 2 1 1
6.97397949820408036281E-01 2 2 2 2
1.81287535812332034624E-0...
