Analog Discovery API

Find structurally similar molecules based on spectral similarity.

SIMBA Analog Discovery

class simba.analog_discovery.simba_analog_discovery.AnalogDiscovery[source]

Bases: object

static compute_ranking(similarities_mces, similarities_ed, max_value_2_int=5)[source]

based on mces and edit distance rerank. If 2 matches have the same mces, choose the one with lowest edit distance

FC Layers Analog Discovery

class simba.analog_discovery.fc_layers_analog_discovery.FcLayerAnalogDiscovery[source]

Bases: object

since we are using fully connected layers for the latest models we need to apply the fc layers to the embeddings computed

static load_full_model(model_path, config)[source]
static compute_all_combinations(model_path, emb0, emb1, config, fingerprints_0=None, fingerprint_index=1)[source]
static compute_emb_from_existing_embeddings(model, emb0, emb1, fingerprints_0=None, fingerprint_index=1)[source]