hi,
thank you to provide such a good method to predict the synthetic routes.
after running the codes provide in git,
from retro_star.api import RSPlanner
planner = RSPlanner(
gpu=-1,
use_value_fn=True,
iterations=100,
expansion_topk=50
)
result = planner.plan('CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC')
thus we can got a dict, result, with the contents ({'succ': True, 'time': 40.51955580711365, 'iter': 42, 'routes': 'CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1>0.9978>
CC(C)c1ccc(NN2C(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3C2=O)cc1|CC(C)c1ccc(NN2C(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3C2=O)cc1>0.5820>C=C(C)c1ccc(NN2C(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3C2=O)cc1|C=C(C)c1ccc(NN2C(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3C2=O)cc1>0.0841>O=C1c2[nH]c3cc(Cl)ccc3c(=O)c2C(=O)N1Nc1ccc(Br)cc1.C=C(C)B1OC(C)(C)C(C)(C)O1|O=C1c2[nH]c3cc(Cl)ccc3c(=O)c2C(=O)N1Nc1ccc(Br)cc1>0.4156>O=C1OC(=O)c2c1[nH]c1cc(Cl)ccc1c2=O.NNc1ccc(Br)cc1|O=C1OC(=O)c2c1[nH]c1cc(Cl)ccc1c2=O>0.1934>O=C(O)c1[nH]c2cc(Cl)ccc2c(=O)c1C(=O)O|O=C(O)c1[nH]c2cc(Cl)ccc2c(=O)c1C(=O)O>0.0010>O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1.O=C=O', 'route_cost': 12.44783463616222, 'route_len': 6})
but How to visualize the obtained result? I have very little knowledge of coding, so I'm not quite sure how to use the moltree approach. Can you provide an illustration of how to do the visualization of the predicted routes?
hi, thank you to provide such a good method to predict the synthetic routes.
after running the codes provide in git,
thus we can got a dict, result, with the contents ({'succ': True, 'time': 40.51955580711365, 'iter': 42, 'routes': 'CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1>0.9978> CC(C)c1ccc(NN2C(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3C2=O)cc1|CC(C)c1ccc(NN2C(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3C2=O)cc1>0.5820>C=C(C)c1ccc(NN2C(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3C2=O)cc1|C=C(C)c1ccc(NN2C(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3C2=O)cc1>0.0841>O=C1c2[nH]c3cc(Cl)ccc3c(=O)c2C(=O)N1Nc1ccc(Br)cc1.C=C(C)B1OC(C)(C)C(C)(C)O1|O=C1c2[nH]c3cc(Cl)ccc3c(=O)c2C(=O)N1Nc1ccc(Br)cc1>0.4156>O=C1OC(=O)c2c1[nH]c1cc(Cl)ccc1c2=O.NNc1ccc(Br)cc1|O=C1OC(=O)c2c1[nH]c1cc(Cl)ccc1c2=O>0.1934>O=C(O)c1[nH]c2cc(Cl)ccc2c(=O)c1C(=O)O|O=C(O)c1[nH]c2cc(Cl)ccc2c(=O)c1C(=O)O>0.0010>O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1.O=C=O', 'route_cost': 12.44783463616222, 'route_len': 6})
but How to visualize the obtained result? I have very little knowledge of coding, so I'm not quite sure how to use the moltree approach. Can you provide an illustration of how to do the visualization of the predicted routes?
many thanks,
Shengyang