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- py3.7
- In `drug2smile.py` , `drug2smiles_func` function doesn't produce any output
The code doesn't produce any output:
```
drug2smiles = defaultdict(set)
drug2smiles2 = dict()
for row in re…
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Simplified Molecular Input Line Entry Specification
Una paqueteria que permita descargar el formato SMILES de fármacos desde https://pubchem.ncbi.nlm.nih.gov/, a partir de una lista de ChemID (Chemi…
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В отдельной ветке **pic**
Смайлы - http://getemoji.com/ - UTF символами пока что (пока экстернал чат много используется), потом, возможно, будет картинками, чтобы одинаково выглядели на всех платформ…
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Ideally, it should be aligned with v24.3.0 (version we use internally).
With current version (3.1.27), SMILES import fail on our side.
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### bug描述 Describe the Bug
# 按照paddle提供代码进行数据集前处理图类构建，通过自定义数据采集器，训练测试数据无法load。
# paddlepaddle ==2.6.1
# 以下是整个代码文本
import paddle
import numpy as np
from random import Random
from tqdm import t…
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RDKit Version:
'2019.09.3'
I am not sure if I should post this in https://github.com/chembl/ChEMBL_Structure_Pipeline or here, but I figured this is the best place to ask since that uses a lot RD…
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Dear CDK-Developers,
i encountered oversaturated fragments in the [exhaustive fragmenter](https://github.com/cdk/cdk/blob/main/tool/fragment/src/main/java/org/openscience/cdk/fragment/ExhaustiveFra…
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Train the SAE and PAE using Fingerprints instead of SMILES.
- Attempt 1: Train with the initial experiment setup using Morgan fingerprint.
- Required modification: Change the first and last layer t…
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InChIKEY is already exportable and I'm curious if the SMILES information for a compound could also be queried/exported in the MS/MS results. Retention time prediction software RETIP requires both InCh…