Reaction Products Enumeration and Transformation¶
rpe-max-depth¶
- type
int
- default
2
- description
Maximum level of representing product like a monomer (works only with ``rpe-multistep-reactions enabled``).
rpe-multistep-reactions¶
- type
boolean
- default
false
- description
Enable multistep reactions (Products of the reaction can take part in further reactions)
reaction = indigo.loadQueryReactionFromFile('data/rpe/multistep/reaction.rxn')
m1 = loadSdf('data/rpe/multistep/mons1.sdf')
m2 = loadSdf('data/rpe/multistep/mons2.sdf')
mons = []
mons.append(m1)
mons.append(m2)
indigo.setOption("rpe-multistep-reactions", "1")
indigo.setOption("rpe-max-depth", "2")
performReaction(reaction, mons)
rpe-mode¶
- type
enum (grid, one-tube)
- default
grid
- description
Monomers mixing mode
- grid:
different sets of monomers react in different tubes
- one-tube:
reactions take place in one tube
reaction = indigo.loadQueryReactionFromFile('data/rpe/mode/reaction.rxn')
m1 = loadSdf('data/rpe/mode/mons1.sdf')
m2 = loadSdf('data/rpe/mode/mons2.sdf')
mons = []
mons.append(m1)
mons.append(m2)
indigo.setOption("rpe-mode", "grid")
indigo.setOption("rpe-max-depth", "1")
performReaction(reaction, mons)
reaction = indigo.loadQueryReactionFromFile('data/rpe/mode/reaction.rxn')
m1 = loadSdf('data/rpe/mode/mons1.sdf')
m2 = loadSdf('data/rpe/mode/mons2.sdf')
indigo.setOption("rpe-mode", "one-tube")
indigo.setOption("rpe-max-depth", "1")
mons = []
mons.append(m1)
mons.append(m2)
performReaction(reaction, mons)
rpe-self-reaction¶
- type
boolean
- default
false
- description
Enable intramolecular reactions, where one molecule of monomers can play role of two (or more) reactants
reaction = indigo.loadQueryReactionFromFile('data/rpe/self_reaction/reaction.rxn')
m1 = loadSdf('data/rpe/self_reaction/mons1.sdf')
m2 = loadSdf('data/rpe/self_reaction/mons2.sdf')
indigo.setOption("rpe-mode", "one-tube")
indigo.setOption("rpe-self-reaction", "1")
indigo.setOption("rpe-max-depth", "1")
mons = []
mons.append(m1)
mons.append(m2)
performReaction(reaction, mons)
rpe-max-products-count¶
- type
int
- default
1000
- description
Maximum amount of generated products.
rpe-layout¶
- type
boolean
- default
true
- description
Enable layout after product enumeration
transform-layout¶
- type
boolean
- default
true
- description
Enable layout after transformation.