config.yaml

base_folder: ''
db_path: ''
fp_source: ''
fp_map: ''
epochs: 20
# steps per epoch automatic: set to <0
training_id: ''
cv_fold: 0
cv_folds: 0
steps_per_epoch: -1
steps_per_epoch_validation: -1
batch_size: 32
hdf5_lock: "FALSE"
model_name: 'models.model_flex_20190401'
sampler_name: ''
fingerprinter_path: ''
fingerprinter_threads: 2
fingerprinter_cache: ''
weights_folder: ''
eval_folder: ''
log_folder: ''
weights: model1582207334weights-improvement-11-0.0139.hdf5
#weights: model1555016013weights-improvement-20-0.0111.hdf5
#query_fp: 1_C20H19NO5_M+H+.fpt
sirius_bin: /usr/local/bin/sirius
training_set: train
validation_set: validate
pipeline_x: []
pipeline_y: []
pipeline_x_eval: []
eval_n: 16
eval_n_total: -1
eval_k: 16
eval_kk: 20
eval_steps: 128
eval_id: ''
eval_counter: ''
eval_detail: False
eval_fingerprint_all: true
model_tag: ''
eval_top_n: 1
java_memory: 2048
fp_overlay_method: none
tensorflow_trace: False
training_verbose: 2
# eval_temperature: 1.0
decoder_name: 'beam_search'
random_seed_global: ''
all_evaluation_sets:
    - 'fold0-casmi'
    - 'fold0-sirius'
    - 'fold0-holdout'
    - 'fold1-sirius'
    - 'fold1-holdout'
    - 'fold2-sirius'
    - 'fold2-holdout'
    - 'fold3-sirius'
    - 'fold3-holdout'
    - 'fold4-sirius'
    - 'fold4-holdout'
    - 'fold5-sirius'
    - 'fold5-holdout'
    - 'fold6-sirius'
    - 'fold6-holdout'
    - 'fold7-sirius'
    - 'fold7-holdout'
    - 'fold8-sirius'
    - 'fold8-holdout'
    - 'fold9-sirius'
    - 'fold9-holdout'