retroapi 0.2.0

retroapi for retrosynthesis routes and exploring reaction conditions

RetroSynthesis API

• retroapi get predict routes given target molecule.

• supply plausible value for all predicts.

• predict conditions base on one reaction.

• add aync support

Install

• using pip

pip install retroapi

Usage

from retroapi import RetroApi, Name2Smiles

retro_api = RetroApi()

# if you have simles of molecule.
smiles = "COc1cccc(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1"

# else:
chemical_name = "4-Hydroxycoumarin"
name2smiles = Name2Smiles()
smiles = name2smiles.get_smiles(chemical_name)

# check if smiles is valid or not
is_valid_smiles = retro_api.validate_smiles(smiles)

if is_valid_smiles:
    routes = retro_api.predict_routes(smiles)
    if routes is not None:
        # work with routes
        pass

# check if chemical is buyable or not
is_buyable = retro_api.check_stock(smiles)

# check reaction conditions

# first you should get product smile
# second you should get reactants smile

products = "COc1cc(C(=O)O)cc(OC)c1OC"
reactants = "C=CC(=O)O.COc1cc(Br)cc(OC)c1OC"

conds = retro_api.process_reaction(product, reactants)
if conds is not None:
    # check reaction condition with plausible
    pass

Async Usage

from retroapi import RetroApi, Name2Smiles


async def foo():
    retro_api = RetroApi()

    # if you have simles of molecule.
    smiles = "COc1cccc(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1"

    # else:
    chemical_name = "4-Hydroxycoumarin"
    name2smiles = Name2Smiles()
    smiles = await name2smiles.aget_smiles(chemical_name)

    # check if smiles is valid or not
    is_valid_smiles = await retro_api.avalidate_smiles(smiles)

    if is_valid_smiles:
        routes = await retro_api.apredict_routes(smiles)
        if routes is not None:
            # work with routes
            pass

    # check if chemical is buyable or not
    is_buyable = await retro_api.acheck_stock(smiles)

    # check reaction conditions

    # first you should get product smile
    # second you should get reactants smile

    products = "COc1cc(C(=O)O)cc(OC)c1OC"
    reactants = "C=CC(=O)O.COc1cc(Br)cc(OC)c1OC"

    conds = await retro_api.aprocess_reaction(product, reactants)
    if conds is not None:
        # check reaction condition with plausible
        pass

Change log:

add aync for package

with function name prefix with 'a', for example get_smile -> aget_smile

API Documentation

Class Name2Smiles

• get_smiles
  • parameter
    • chemical_name: str
  • output
    • smiles: str

Class RetroApi

• validate_smiles

  • parameter
    • smiles: str
  • output
    • true/false

• predict_routes

  • parameter
    • smiles: str
  • output
    • routes: list

• process_reaction

  • parameter
    • product: str

      product smiles

    • reactants: str

      reactants smiles jointed by "." like "C=CC(=O)O.COc1cc(Br)cc(OC)c1OC"

  • output conditions: list