diff --git a/docs/data/torch.html b/docs/data/torch.html index 9d6eada..c39c947 100644 --- a/docs/data/torch.html +++ b/docs/data/torch.html @@ -938,12 +938,15 @@

Module proteinflow.data.torch

Parameters ---------- - cdr : {"H1", "H2", "H3", "L1", "L2", "L3"} - The CDR to be iterated over. Set to `None` to go back to iterating over all chains. + cdr : list | str | None + The CDR to be iterated over (choose from H1, H2, H3, L1, L2, L3). + Set to `None` to go back to iterating over all chains. """ if not self.sabdab: cdr = None + if isinstance(cdr, str): + cdr = [cdr] if cdr == self.cdr: return self.cdr = cdr @@ -954,12 +957,12 @@

Module proteinflow.data.torch

print(f"Setting CDR to {cdr}...") for i, data in tqdm(enumerate(self.data)): if self.clusters is not None: - if data.split("__")[1] == cdr: + if data.split("__")[1] in cdr: self.indices.append(i) else: add = False for chain in self.files[data]: - if chain.split("__")[1] == cdr: + if chain.split("__")[1] in cdr: add = True break if add: @@ -1091,7 +1094,7 @@

Module proteinflow.data.torch

id = self.data[idx] # data is already filtered by length chain_id = random.choice(list(self.files[id].keys())) if self.cdr is not None: - while self.cdr != chain_id.split("__")[1]: + while chain_id.split("__")[1] not in self.cdr: chain_id = random.choice(list(self.files[id].keys())) else: cluster = self.data[idx] @@ -1937,12 +1940,15 @@

Parameters

Parameters ---------- - cdr : {"H1", "H2", "H3", "L1", "L2", "L3"} - The CDR to be iterated over. Set to `None` to go back to iterating over all chains. + cdr : list | str | None + The CDR to be iterated over (choose from H1, H2, H3, L1, L2, L3). + Set to `None` to go back to iterating over all chains. """ if not self.sabdab: cdr = None + if isinstance(cdr, str): + cdr = [cdr] if cdr == self.cdr: return self.cdr = cdr @@ -1953,12 +1959,12 @@

Parameters

print(f"Setting CDR to {cdr}...") for i, data in tqdm(enumerate(self.data)): if self.clusters is not None: - if data.split("__")[1] == cdr: + if data.split("__")[1] in cdr: self.indices.append(i) else: add = False for chain in self.files[data]: - if chain.split("__")[1] == cdr: + if chain.split("__")[1] in cdr: add = True break if add: @@ -2090,7 +2096,7 @@

Parameters

id = self.data[idx] # data is already filtered by length chain_id = random.choice(list(self.files[id].keys())) if self.cdr is not None: - while self.cdr != chain_id.split("__")[1]: + while chain_id.split("__")[1] not in self.cdr: chain_id = random.choice(list(self.files[id].keys())) else: cluster = self.data[idx] @@ -2210,8 +2216,9 @@

Methods

Set the CDR to be iterated over (only for SAbDab datasets).

Parameters

-
cdr : {"H1", "H2", "H3", "L1", "L2", "L3"}
-
The CDR to be iterated over. Set to None to go back to iterating over all chains.
+
cdr : list | str | None
+
The CDR to be iterated over (choose from H1, H2, H3, L1, L2, L3). +Set to None to go back to iterating over all chains.
@@ -2222,12 +2229,15 @@

Parameters

Parameters ---------- - cdr : {"H1", "H2", "H3", "L1", "L2", "L3"} - The CDR to be iterated over. Set to `None` to go back to iterating over all chains. + cdr : list | str | None + The CDR to be iterated over (choose from H1, H2, H3, L1, L2, L3). + Set to `None` to go back to iterating over all chains. """ if not self.sabdab: cdr = None + if isinstance(cdr, str): + cdr = [cdr] if cdr == self.cdr: return self.cdr = cdr @@ -2238,12 +2248,12 @@

Parameters

print(f"Setting CDR to {cdr}...") for i, data in tqdm(enumerate(self.data)): if self.clusters is not None: - if data.split("__")[1] == cdr: + if data.split("__")[1] in cdr: self.indices.append(i) else: add = False for chain in self.files[data]: - if chain.split("__")[1] == cdr: + if chain.split("__")[1] in cdr: add = True break if add: