[Open Babel] Minimization with MMF94 not working (GAFF and GCHEMICAL are however)

I am importing the canonical SMILES string: C=CC1C(C)C2=C(c3c3)c3n4[Fe+2]56N2C1=Cc1c(C)c(c(n51)C=c1n6c(=Cc4c(c3C=C)C )c(c1CCC(=O)O)C)CCC(=O)O and saving to MOL2 format with 3D coordinates selected. During energy minimization (conjugate gradients, 200 iterations, 0.1 energy delta for

[Open Babel] Cannot set up Force Field

Looked further into the issue of MMFF94 not "working", and for reason I can't setup the force field on a lot of simple canonical SMILES.I am wondering if I need to re-install the OB.NET assembly, since most of the code below previously worked for minimization. Is there anything that looks out

[Open Babel] OB.Net: Upgrade from 2.4.1 to 3.0.0 [ errors for atom.IsHydrogen, atom.IsCarbon, Mol.Kekulize() ]

Using 3.0.0, what are the new OB.Net calls for atom.IsHydrogen, atom.IsCarbon, Mol.Kekulize(). These came up as errors after adding the new assembly as a reference. ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://list

[Open Babel] Deprecated atom.IsHydrogen, atom.IsCarbon tests in OB.Net 3.0.0

No worries, just read the installation upgrades. Just us these for e.g. hydrogen and carbon atom types in OB.Net 3.0.0: Dim atomIsHydrogen, atomIsCarbon As Boolean atomIsCarbon = False If atom.GetAtomicNum() = 6 Then atomIsCarbon = True

[Open Babel] Mangled 3D molecule after using Builder

I am using the SMILES string OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O )=C1 with the following 3.0 OBNET code: Dim smiles As String = "OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C( O)=C1" Dim OBConv As New OBConversion OB