SYMBOL INDEX (77 symbols across 8 files) FILE: Vizard/main.py function downsample (line 46) | def downsample(data, max_len): function running_average (line 52) | def running_average(data, length): function create_bar_plot (line 61) | def create_bar_plot(init_data, title): function create_hist_plot (line 71) | def create_hist_plot(init_data, title): function update (line 95) | def update(): FILE: data_structs.py class Vocabulary (line 13) | class Vocabulary(object): method __init__ (line 15) | def __init__(self, init_from_file=None, max_length=140): method encode (line 25) | def encode(self, char_list): method decode (line 32) | def decode(self, matrix): method tokenize (line 42) | def tokenize(self, smiles): method add_characters (line 57) | def add_characters(self, chars): method init_from_file (line 68) | def init_from_file(self, file): method __len__ (line 74) | def __len__(self): method __str__ (line 77) | def __str__(self): class MolData (line 80) | class MolData(Dataset): method __init__ (line 90) | def __init__(self, fname, voc): method __getitem__ (line 97) | def __getitem__(self, i): method __len__ (line 103) | def __len__(self): method __str__ (line 106) | def __str__(self): method collate_fn (line 110) | def collate_fn(cls, arr): class Experience (line 118) | class Experience(object): method __init__ (line 121) | def __init__(self, voc, max_size=100): method add_experience (line 126) | def add_experience(self, experience): method sample (line 142) | def sample(self, n): method initiate_from_file (line 158) | def initiate_from_file(self, fname, scoring_function, Prior): method print_memory (line 178) | def print_memory(self, path): method __len__ (line 191) | def __len__(self): function replace_halogen (line 194) | def replace_halogen(string): function tokenize (line 203) | def tokenize(smiles): function canonicalize_smiles_from_file (line 220) | def canonicalize_smiles_from_file(fname): function filter_mol (line 234) | def filter_mol(mol, max_heavy_atoms=50, min_heavy_atoms=10, element_list... function write_smiles_to_file (line 244) | def write_smiles_to_file(smiles_list, fname): function filter_on_chars (line 250) | def filter_on_chars(smiles_list, chars): function filter_file_on_chars (line 261) | def filter_file_on_chars(smiles_fname, voc_fname): function combine_voc_from_files (line 280) | def combine_voc_from_files(fnames): function construct_vocabulary (line 291) | def construct_vocabulary(smiles_list): FILE: model.py class MultiGRU (line 10) | class MultiGRU(nn.Module): method __init__ (line 13) | def __init__(self, voc_size): method forward (line 21) | def forward(self, x, h): method init_h (line 30) | def init_h(self, batch_size): class RNN (line 34) | class RNN(): method __init__ (line 37) | def __init__(self, voc): method likelihood (line 43) | def likelihood(self, target): method sample (line 71) | def sample(self, batch_size, max_length=140): function NLLLoss (line 114) | def NLLLoss(inputs, targets): FILE: scoring_functions.py class no_sulphur (line 31) | class no_sulphur(): method __init__ (line 36) | def __init__(self): method __call__ (line 38) | def __call__(self, smile): class tanimoto (line 45) | class tanimoto(): method __init__ (line 53) | def __init__(self): method __call__ (line 57) | def __call__(self, smile): class activity_model (line 66) | class activity_model(): method __init__ (line 72) | def __init__(self): method __call__ (line 76) | def __call__(self, smile): method fingerprints_from_mol (line 85) | def fingerprints_from_mol(cls, mol): class Worker (line 94) | class Worker(): method __init__ (line 98) | def __init__(self, scoring_function=None): method __call__ (line 108) | def __call__(self, smile, index, result_list): method is_alive (line 117) | def is_alive(self): class Multiprocessing (line 120) | class Multiprocessing(): method __init__ (line 124) | def __init__(self, num_processes=None, scoring_function=None): method alive_workers (line 128) | def alive_workers(self): method __call__ (line 131) | def __call__(self, smiles): class Singleprocessing (line 167) | class Singleprocessing(): method __init__ (line 170) | def __init__(self, scoring_function=None): method __call__ (line 172) | def __call__(self, smiles): function get_scoring_function (line 176) | def get_scoring_function(scoring_function, num_processes=None, **kwargs): FILE: train_agent.py function train_agent (line 16) | def train_agent(restore_prior_from='data/Prior.ckpt', FILE: train_prior.py function pretrain (line 15) | def pretrain(restore_from=None): FILE: utils.py function Variable (line 5) | def Variable(tensor): function decrease_learning_rate (line 16) | def decrease_learning_rate(optimizer, decrease_by=0.01): function seq_to_smiles (line 21) | def seq_to_smiles(seqs, voc): function fraction_valid_smiles (line 29) | def fraction_valid_smiles(smiles): function unique (line 37) | def unique(arr): FILE: vizard_logger.py class VizardLog (line 4) | class VizardLog(): method __init__ (line 5) | def __init__(self, log_dir): method log (line 18) | def log(self, data, name, dtype="array", log_every=1, overwrite=False):