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Hi Daniel,
My name is Nilesh Dharajiya, MD, and I am a molecular pathologist by training. I came across het.io recently and am very impressed by it. I have been playing with Neo4j since last 3 yea…
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This requires a conversion script for taking an AIMAll topology and converting it to a .top file. Some work has been done on this but much is left.
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Is there a function which is similar to the following rdkit morgan fingerprint
```
fp_vec = AllChem.GetMorganFingerprintAsBitVect(mol, radius=3, nBits=fp_length)
```
and convert it to array
```
…
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Hello rcdk,
I am querying the CDK chemical properties using smiles generated using the CSI:FingerID module of Sirius. For some reason, I get "0" for number of aromatic atoms and bonds for every met…
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### 🐛 Describe the bug
The .process() function of the QM9 dataset incorrectly sets several features to zero for all graphs in the dataset. Specifically, the one-hot encoding for hybridization state, …
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```
from rdkit import Chem
m1 = Chem.MolFromSmiles('FC12C3CCCC1C32F')
m2 = Chem.MolFromSmiles('C12C3CCCC1C32')
m3 = Chem.MolFromSmiles('C1CC2C3C(C1)C23')
assert Chem.MolToSmiles(m2) == Chem.MolTo…
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```
...
@torch.no_grad()
def generate(self, num_sample, max_resample=20, off_policy=False, max_step=30 * 2, initial_smiles="C", verbose=0):
is_training = self.training
…
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Hello
My name is Suliman Sharif and I am author of a python package called Global-Chem - A Dictionary from common chemical names to their molecular definition.
We have been keeping tracking of y…
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Hello, thank you for this great paper and great implementation! As Tensorflow has upgraded to version 2, I was wondering if you by any chance changed this model to Tensorflow2 as well?
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Hi, is there detailed documentation yet?