Hi,
For the SELFIES generation, is it possible to directly generate it from a CIF, skipping the SMILES part? Can we do that? This is my first time using it, so I was curious as I got something like this (attached picture) and it had dots on it plus uneven ring bond order, if I am correctly able to tell, does that mean it’s a disconnected fragments or does it represent radicals?
These are the generated strings:
Molecule 1:
SELFIES: [S][=C][CH1][C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][CH1][C][Ring1][#Branch2][=S][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring1][N][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring2][Ring1][Ring2]
Length: 257 characters
SMILES: S=C1[CH1]C2=C3C(=C4C(=C2[CH1]C1=S)[CH1]C(=S)C(=S)[CH1]4)[CH1]C(=S)C(=S)[CH1]3
Molecule 2:
SELFIES: [S][=C][CH1][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][CH1][C][Ring1][#Branch2][=S][C][=N][C][Ring1][#Branch2][=N][C][NH1][C][Branch2][=Branch1][C][N][=C][N][=C][Branch2][Ring2][C][N][=C][NH1][C][=Branch1][Ring2][=N][Ring1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring1][#Branch2][=C][C][=C][C][=Branch1][Branch2][=C][C][=Ring2][Ring2][#Branch2][Ring1][=Branch1][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring1][#Branch2]
Length: 678 characters
SMILES: S=C1[CH1]C2=CC3=C(C=C2[CH1]C1=S)C4=NC3=NC=5[NH1]C(N=C6N=C(N=C7[NH1]C(=N4)C8=CC9=C(C=C78)[CH1]C(=S)C(=S)[CH1]9)C%10=CC%11=C(C=C%106)[CH1]C(=S)C(=S)[CH1]%11)=C%12C=C%13C(=CC=5%12)[CH1]C(=S)C(=S)[CH1]%13
Hi,
For the SELFIES generation, is it possible to directly generate it from a CIF, skipping the SMILES part? Can we do that? This is my first time using it, so I was curious as I got something like this (attached picture) and it had dots on it plus uneven ring bond order, if I am correctly able to tell, does that mean it’s a disconnected fragments or does it represent radicals?
These are the generated strings:
Molecule 1:
SELFIES: [S][=C][CH1][C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][CH1][C][Ring1][#Branch2][=S][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring1][N][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring2][Ring1][Ring2]
Length: 257 characters
SMILES: S=C1[CH1]C2=C3C(=C4C(=C2[CH1]C1=S)[CH1]C(=S)C(=S)[CH1]4)[CH1]C(=S)C(=S)[CH1]3
Molecule 2:
SELFIES: [S][=C][CH1][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][CH1][C][Ring1][#Branch2][=S][C][=N][C][Ring1][#Branch2][=N][C][NH1][C][Branch2][=Branch1][C][N][=C][N][=C][Branch2][Ring2][C][N][=C][NH1][C][=Branch1][Ring2][=N][Ring1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring1][#Branch2][=C][C][=C][C][=Branch1][Branch2][=C][C][=Ring2][Ring2][#Branch2][Ring1][=Branch1][CH1][C][=Branch1][C][=S][C][=Branch1][C][=S][CH1][Ring1][#Branch2]
Length: 678 characters
SMILES: S=C1[CH1]C2=CC3=C(C=C2[CH1]C1=S)C4=NC3=NC=5[NH1]C(N=C6N=C(N=C7[NH1]C(=N4)C8=CC9=C(C=C78)[CH1]C(=S)C(=S)[CH1]9)C%10=CC%11=C(C=C%106)[CH1]C(=S)C(=S)[CH1]%11)=C%12C=C%13C(=CC=5%12)[CH1]C(=S)C(=S)[CH1]%13