Network expansion
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Introduce source and target compound inchikey (can be retrieved from PubChem):
Source pathway INCHIKEYs (first 14 letters, comma-separated, max 15 compounds)
WZRCQWQRFZITDX,LVVKXRQZSRUVPY,BOKVLBSSPUTWLV,DAUPWJBRVZCBQB,BHLYRWXGMIUIHG,ZALYXKJOOUDZCC,BHLYRWXGMIUIHG,GVTRUVGBZQJVTF,LLSADFZHWMEBHH,DNOMLUPMYHAJIY,FQXXSQDCDRQNQE,ZKLXUUYLEHCAMF,PFBSOANQDDTNGJ,BQJCRHHNABKAKU
Network parameters
Truncate the network to exclude connections with low atom conservation:
Atom conservation threshold: {{ carThreshold }}
Network expansion parameters
Reaction steps away from the source pathway: {{ rxnStepsExpansion }}
Number of the most patented compounds to label in Gephi file: {{ mostPatentedRange }}
Compound filtering
Charge
Charge min
Charge max
Bonds
Number of rotatable bonds min
Number of rotatable bonds max
Triple bonds
Atom types
C min
C max
O min
O max
N min
N max
P min
P max
S min
S max
Halogens
F min
F max
Cl min
Cl max
I min
I max
Br min
Br max
Metalloids and other non-metals
B min
B max
Si min
Si max
As min
As max
Se min
Se max
Ring types
benzene min
benzene max
pyridine min
pyridine max
pyrimidine min
pyrimidine max
pyridazine min
pyridazine max
imidazole min
imidazole max
imidazole cation min
imidazole cation max
pyrrole min
pyrrole max
pyrazine min
pyrazine max
furan min
furan max
pyrazole min
pyrazole max
isoxazole min
isoxazole max
isoxazole cation min
isoxazole cation max
thiophene min
thiophene max
oxazole min
oxazole max
thiazole min
thiazole max
thiazole cation min
thiazole cation max
1,2,3,4-tetrazole min
1,2,3,4-tetrazole max
1,2,3,5-tetrazole min
1,2,3,5-tetrazole max
1,3,4-triazole min
1,3,4-triazole max
1,2,3-triazole min
1,2,3-triazole max
1,2,4-triazole min
1,2,4-triazole max
1,3,4-thiadiazole min
1,3,4-thiadiazole max
1,2,3-thiadiazole cation min
1,2,3-thiadiazole cation max
other ring types min
other ring types max
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