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)
../../_images/indigorenderer_1a61f4d79f7235f339f19077ab30d5f4991ee7fareaction.svg ../../_images/indigorenderer_1a61f4d79f7235f339f19077ab30d5f4991ee7famonomers_1.svg ../../_images/indigorenderer_1a61f4d79f7235f339f19077ab30d5f4991ee7famonomers_2.svg ../../_images/indigorenderer_1a61f4d79f7235f339f19077ab30d5f4991ee7fa2.svg

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)
../../_images/indigorenderer_7834e1712f1fb80a558b8e476aef20a9b6d77854reaction.svg ../../_images/indigorenderer_7834e1712f1fb80a558b8e476aef20a9b6d77854monomers_1.svg ../../_images/indigorenderer_7834e1712f1fb80a558b8e476aef20a9b6d77854monomers_2.svg ../../_images/indigorenderer_7834e1712f1fb80a558b8e476aef20a9b6d778542.svg
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)
../../_images/indigorenderer_e429ea8e132ac97d7659820fd3a254ebb383d2a4reaction.svg ../../_images/indigorenderer_e429ea8e132ac97d7659820fd3a254ebb383d2a4monomers_1.svg ../../_images/indigorenderer_e429ea8e132ac97d7659820fd3a254ebb383d2a4monomers_2.svg ../../_images/indigorenderer_e429ea8e132ac97d7659820fd3a254ebb383d2a42.svg

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)
../../_images/indigorenderer_c1233cd3aa11ecd6fef27d2aa4434a4a96d964d8reaction.svg ../../_images/indigorenderer_c1233cd3aa11ecd6fef27d2aa4434a4a96d964d8monomers_1.svg ../../_images/indigorenderer_c1233cd3aa11ecd6fef27d2aa4434a4a96d964d8monomers_2.svg ../../_images/indigorenderer_c1233cd3aa11ecd6fef27d2aa4434a4a96d964d82.svg

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.