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update print and output json statements

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mhz
2024-07-03 15:26:12 +02:00
parent 73324083ce
commit d44900c8ba
2 changed files with 74 additions and 7 deletions
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30
graph_dit/metrics/molecular_metrics_sampling.py
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@@ -1,5 +1,6 @@
### packages for visualization
from analysis.rdkit_functions import compute_molecular_metrics
from analysis.rdkit_functions import compute_graph_metrics
from mini_moses.metrics.metrics import compute_intermediate_statistics
from metrics.property_metric import TaskModel
@@ -49,8 +50,8 @@ class SamplingGraphMetrics(nn.Module):
self.task_evaluator = {
'meta_taskname': dataset_infos.task,
'sas': None,
'scs': None
# 'sas': None,
# 'scs': None
}
for cur_task in dataset_infos.task.split("-")[:]:
@@ -62,13 +63,14 @@ class SamplingGraphMetrics(nn.Module):
self.task_evaluator[cur_task] = evaluator
def forward(self, graphs, targets, name, current_epoch, val_counter, test=False):
test = True
if isinstance(targets, list):
targets_cat = torch.cat(targets, dim=0)
targets_np = targets_cat.detach().cpu().numpy()
else:
targets_np = targets.detach().cpu().numpy()
unique_graphs, all_graphs, all_graphs, targets_log = compute_molecular_metrics(
unique_graphs, all_graphs, all_metrics, targets_log = compute_graph_metrics(
graphs,
targets_np,
self.train_graphs,
@@ -77,6 +79,22 @@ class SamplingGraphMetrics(nn.Module):
self.task_evaluator,
self.compute_config,
)
print(f"all graphs: {all_graphs}")
print(f"all graphs[0]: {all_graphs[0]}")
tmp_graphs = all_graphs.copy()
str_graphs = []
for graph in tmp_graphs:
node_types = graph[0]
edge_types = graph[1]
node_str = " ".join([str(node) for node in node_types])
edge_str_list = []
for i in range(len(node_types)):
for j in range(len(node_types)):
edge_str_list.append(str(edge_types[i][j]))
edge_str_list.append("/n")
edge_str = " ".join(edge_str_list)
str_graphs.append(f"nodes: {node_str} /n edges: /n{edge_str}")
if test:
file_name = "final_graphs.txt"
@@ -88,7 +106,7 @@ class SamplingGraphMetrics(nn.Module):
all_tasks_str = "graph, " + ", ".join([f"input_{task}" for task in all_tasks_name] + [f"output_{task}" for task in all_tasks_name])
fp.write(all_tasks_str + "\n")
for i, graph in enumerate(all_graphs):
for i, graph in enumerate(str_graphs):
if targets_log is not None:
all_result_str = f"{graph}, " + ", ".join([f"{targets_log['input_'+task][i]}" for task in all_tasks_name] + [f"{targets_log['output_'+task][i]}" for task in all_tasks_name])
fp.write(all_result_str + "\n")
@@ -107,7 +125,7 @@ class SamplingGraphMetrics(nn.Module):
textfile.write(graph + "\n")
textfile.close()
all_logs = all_graphs
all_logs = all_metrics
if test:
all_logs["log_name"] = "test"
else:
@@ -116,7 +134,7 @@ class SamplingGraphMetrics(nn.Module):
)
result_to_csv("output.csv", all_logs)
return all_graphs
return str_graphs
def reset(self):
pass