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how to get the batch.ligand_element_batch #17

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545487677 opened this issue Aug 30, 2023 · 0 comments
Open

how to get the batch.ligand_element_batch #17

545487677 opened this issue Aug 30, 2023 · 0 comments

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@545487677
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Hi, thank you for sharing such a good work. However, I am a little confused about how can I get batch.ligand_element_batch in the
def train(it):
model.train()
optimizer.zero_grad()
for _ in range(config.train.n_acc_batch):
batch = next(train_iterator).to(args.device)

        results = model.get_diffusion_loss(
            ligand_pos=batch.ligand_pos, #
            ligand_v=batch.ligand_atom_feature_full,
            batch_ligand=batch.ligand_element_batch
        )

Can you tell where can I find the processing operation of the ligand element batch?
Thank you

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