auto update

docs/data/torch.html

@@ -938,12 +938,15 @@ <h1 class="title">Module <code>proteinflow.data.torch</code></h1>
 
  Parameters
  ----------
- cdr : {&#34;H1&#34;, &#34;H2&#34;, &#34;H3&#34;, &#34;L1&#34;, &#34;L2&#34;, &#34;L3&#34;}
- 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.
 
  &#34;&#34;&#34;
  if not self.sabdab:
  cdr = None
+ if isinstance(cdr, str):
+ cdr = [cdr]
  if cdr == self.cdr:
  return
  self.cdr = cdr
@@ -954,12 +957,12 @@ <h1 class="title">Module <code>proteinflow.data.torch</code></h1>
  print(f&#34;Setting CDR to {cdr}...&#34;)
  for i, data in tqdm(enumerate(self.data)):
  if self.clusters is not None:
- if data.split(&#34;__&#34;)[1] == cdr:
+ if data.split(&#34;__&#34;)[1] in cdr:
  self.indices.append(i)
  else:
  add = False
  for chain in self.files[data]:
- if chain.split(&#34;__&#34;)[1] == cdr:
+ if chain.split(&#34;__&#34;)[1] in cdr:
  add = True
  break
  if add:
@@ -1091,7 +1094,7 @@ <h1 class="title">Module <code>proteinflow.data.torch</code></h1>
  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(&#34;__&#34;)[1]:
+ while chain_id.split(&#34;__&#34;)[1] not in self.cdr:
  chain_id = random.choice(list(self.files[id].keys()))
  else:
  cluster = self.data[idx]
@@ -1937,12 +1940,15 @@ <h2 id="parameters">Parameters</h2>
 
  Parameters
  ----------
- cdr : {&#34;H1&#34;, &#34;H2&#34;, &#34;H3&#34;, &#34;L1&#34;, &#34;L2&#34;, &#34;L3&#34;}
- 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.
 
  &#34;&#34;&#34;
  if not self.sabdab:
  cdr = None
+ if isinstance(cdr, str):
+ cdr = [cdr]
  if cdr == self.cdr:
  return
  self.cdr = cdr
@@ -1953,12 +1959,12 @@ <h2 id="parameters">Parameters</h2>
  print(f&#34;Setting CDR to {cdr}...&#34;)
  for i, data in tqdm(enumerate(self.data)):
  if self.clusters is not None:
- if data.split(&#34;__&#34;)[1] == cdr:
+ if data.split(&#34;__&#34;)[1] in cdr:
  self.indices.append(i)
  else:
  add = False
  for chain in self.files[data]:
- if chain.split(&#34;__&#34;)[1] == cdr:
+ if chain.split(&#34;__&#34;)[1] in cdr:
  add = True
  break
  if add:
@@ -2090,7 +2096,7 @@ <h2 id="parameters">Parameters</h2>
  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(&#34;__&#34;)[1]:
+ while chain_id.split(&#34;__&#34;)[1] not in self.cdr:
  chain_id = random.choice(list(self.files[id].keys()))
  else:
  cluster = self.data[idx]
@@ -2210,8 +2216,9 @@ <h3>Methods</h3>
 <div class="desc"><p>Set the CDR to be iterated over (only for SAbDab datasets).</p>
 <h2 id="parameters">Parameters</h2>
 <dl>
-<dt><strong><code>cdr</code></strong> :&ensp;<code>{"H1", "H2", "H3", "L1", "L2", "L3"}</code></dt>
-<dd>The CDR to be iterated over. Set to <code>None</code> to go back to iterating over all chains.</dd>
+<dt><strong><code>cdr</code></strong> :&ensp;<code>list | str | None</code></dt>
+<dd>The CDR to be iterated over (choose from H1, H2, H3, L1, L2, L3).
+Set to <code>None</code> to go back to iterating over all chains.</dd>
 </dl></div>
 <details class="source">
 <summary>
@@ -2222,12 +2229,15 @@ <h2 id="parameters">Parameters</h2>
 
  Parameters
  ----------
- cdr : {&#34;H1&#34;, &#34;H2&#34;, &#34;H3&#34;, &#34;L1&#34;, &#34;L2&#34;, &#34;L3&#34;}
- 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.
 
  &#34;&#34;&#34;
  if not self.sabdab:
  cdr = None
+ if isinstance(cdr, str):
+ cdr = [cdr]
  if cdr == self.cdr:
  return
  self.cdr = cdr
@@ -2238,12 +2248,12 @@ <h2 id="parameters">Parameters</h2>
  print(f&#34;Setting CDR to {cdr}...&#34;)
  for i, data in tqdm(enumerate(self.data)):
  if self.clusters is not None:
- if data.split(&#34;__&#34;)[1] == cdr:
+ if data.split(&#34;__&#34;)[1] in cdr:
  self.indices.append(i)
  else:
  add = False
  for chain in self.files[data]:
- if chain.split(&#34;__&#34;)[1] == cdr:
+ if chain.split(&#34;__&#34;)[1] in cdr:
  add = True
  break
  if add: