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Hi, I read your article on MIC prediction of COE molecules and I am interested in trying to implement your paper with a class of molecules I have. But I have a problem in the environment configuration…
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Hello,
I was wondering about the correct usage of `do.typing()`, `do.aromaticity()` and `do.isotopes()` before calculating the fingerprints of a molecules parsed from its SMILES using `parse.smiles…
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I am currently building a high throughput program to calculate various one electron properties of large sets of molecules.
I am using psi4 1.81 and interacting with the program via the python API.…
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The following example from PCP documentation:
`import pubchempy as pcp
c = pcp.Compound.from_cid(5090)
print(c.molecular_formula)`
results in
`SSLCertVerificationError Traceback …
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Hi all,
I have a question regarding the output, for example:
> echo "C=CNCCC1=CC=CC=C1.Cl" | java -jar dist/lychi-all-v0.1.jar
produces 2 hash keys:
CC=NCCC1=CC=CC=C1 null N4765661Y-YGFUN3DUM…
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Reported by Peter Shenkin
Here's a code snippet illustrating the problem:
``` python
In [29]: Chem.CanonSmiles('CC23C4=C5C6=C4C(O)2C6=C35')
Out[29]: 'CC12c3c4c1c1c-4c3C12O'
In [30]: Chem.CanonSmiles…
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When saving with an invalid material property 'key'; it throws a unhelpful TypeError
```
File "", line 435, in __init__
TypeError: __init__() missing 1 required positional argument: 'key'
`…
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Dear authors,
I have an issue when running the script "python3.6 ../PLANET_run.py -p adrb2.pdb -l adrb2_ligand.sdf -m mols.sdf".
The error is "the protein pdb file need to be fixed" in line 21 of PL…
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This issue contains the lists of small molecules developed by Konstantin at UNC using generative modelling, along with PowerPoint slides of the methods used to generate the list. By trying several dif…
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I am training my data today using the `DAGTensorGraph` model. When I use GPU training on our cluster, the code is perfectly fine, but when I don't specify the GPU, I only get an unexpected error when …