Index

A

Addnode() (chemts.Node method)

B

back_propagation() (in module misc.utils)

C

calc() (in module misc.qsub_parallel_job) calc_execution_time() (in module misc.utils) calc_reward_from_objective_values() (in module reward.bace1_reward) (in module reward.egfr_reward) (in module reward.Jscore_reward) (reward.dscore_reward.Dscore_reward method) (reward.IPE_reward.IPE_reward method) (reward.logP_reward.LogP_reward method) (reward.reward.Reward static method) (reward.Vina_reward.Vina_reward method)

check_values() (in module misc.manage_qsub_parallel) chem_kn_simulation() (in module misc.utils) chemts module Clone() (chemts.State method) config module

D

Dscore_reward (class in reward.dscore_reward)

E

evaluate() (policy.policy.Policy static method) (policy.ucb1.Ucb1 method)

evaluate_node() (in module misc.utils) expanded_node() (in module misc.utils)

F

flush() (chemts.MCTS method)

G

get_filter_modules() (in module run_chemts) get_jobID() (in module misc.manage_qsub_parallel) get_logger() (in module run_chemts) get_model_structure_info() (in module misc.load_model) get_objective_functions() (in module reward.bace1_reward) (in module reward.egfr_reward) (in module reward.Jscore_reward) (reward.dscore_reward.Dscore_reward method) (reward.IPE_reward.IPE_reward method) (reward.logP_reward.LogP_reward method) (reward.reward.Reward static method) (reward.Vina_reward.Vina_reward method)

get_parser() (in module run_chemts) (in module train_model.train_RNN) Getatom() (chemts.State method)

H

has_passed_through_filters() (in module misc.utils)

I

IPE_reward (class in reward.IPE_reward)

L

load_checkpoint() (chemts.MCTS method)

loaded_model() (in module misc.load_model) LogP_reward (class in reward.logP_reward)

M

main() (in module run_chemts) (in module train_model.train_RNN) make_input_smiles() (in module misc.utils) max_gauss() (in module misc.scaler) MCTS (class in chemts) min_gauss() (in module misc.scaler) minmax() (in module misc.scaler) misc module misc.load_model module misc.manage_qsub_parallel module misc.preprocessing module misc.qsub_parallel_job module misc.scaler module misc.utils module module chemts config misc misc.load_model misc.manage_qsub_parallel misc.preprocessing misc.qsub_parallel_job misc.scaler misc.utils policy policy.policy policy.ucb1 reward reward.bace1_reward reward.dscore_reward reward.egfr_reward reward.IPE_reward reward.Jscore_reward reward.logP_reward reward.reward reward.Vina_reward run_chemts train_model train_model.train_RNN

N

neutralize_atoms() (in module misc.utils)

Node (class in chemts) node_to_add() (in module misc.utils)

P

plot_training_curve() (in module train_model.train_RNN) policy module Policy (class in policy.policy) policy.policy module

policy.ucb1 module predict_smiles() (in module misc.utils) prepare_data() (in module train_model.train_RNN)

R

read_smiles_dataset() (in module misc.preprocessing) reward module Reward (class in reward.reward) reward.bace1_reward module reward.dscore_reward module reward.egfr_reward module reward.IPE_reward module

reward.Jscore_reward module reward.logP_reward module reward.reward module reward.Vina_reward module run_chemts module run_qsub_parallel() (in module misc.manage_qsub_parallel)

S

save_checkpoint() (chemts.MCTS method) save_model() (in module train_model.train_RNN) scale_objective_value() (in module reward.dscore_reward) search() (chemts.MCTS method) Selectnode() (chemts.Node method)

SelectPosition() (chemts.State method) set_default_config() (in module run_chemts) simulation() (chemts.Node method) smi_tokenizer() (in module misc.preprocessing) State (class in chemts)

T

tokenize_smiles() (in module misc.preprocessing) train_model module

train_model.train_RNN module

U

Ucb1 (class in policy.ucb1)

Update() (chemts.Node method) update_config() (in module train_model.train_RNN)

V

Vina_reward (class in reward.Vina_reward)