atom pair fingerprint
时间: 2023-12-03 09:19:45 浏览: 35
Atom pair fingerprint is a type of molecular fingerprint used in chemoinformatics to represent the structural features of a molecule. It is based on counting the occurrences of pairs of atoms within a certain distance cutoff in a molecule and representing them as a binary vector. The resulting fingerprint can be used for tasks such as virtual screening, similarity searching, and clustering of molecules. Atom pair fingerprints are often used in combination with other types of fingerprints or molecular descriptors to improve the accuracy of machine learning models used in drug discovery and materials science.
相关问题
how to use atom pair fingerprint?
Atom pair fingerprint is a type of molecular fingerprint that encodes the presence or absence of pairs of atoms in a molecule. It is commonly used in cheminformatics to compare molecules and predict their properties.
To compute atom pair fingerprint, you can use software packages such as RDKit, Open Babel, or CDK. Here is an example of computing atom pair fingerprint using RDKit in Python:
```python
from rdkit import Chem
from rdkit.Chem.AtomPairs import Pairs
from rdkit.Chem import AllChem
# create a molecule object from a SMILES string
mol = Chem.MolFromSmiles('CCO')
# compute atom pair fingerprint
atom_pairs = Pairs.GetAtomPairFingerprint(mol)
# convert the fingerprint to a numpy array
fp_array = AllChem.DataStructs.ConvertToNumpyArray(atom_pairs)
print(fp_array)
```
This will print a numpy array representing the atom pair fingerprint of the molecule 'CCO'. You can then use this fingerprint to compare with other molecules using similarity metrics such as Tanimoto coefficient or cosine similarity.
fingerprint
fingerprintd是一个独立的进程,负责将Framework和Hal层的通信连接起来。它包含了几个文件:
1. fingerprintd.cpp负责将fingerprintd加入到ServiceManager中,以便FingerprintService能够获取。
2. IFingerprintDaemon.h/IFingerprintDaemon.cpp负责java层到fingerprintd的Binder通信。
3. FingerprintDaemonProxy.h/FingerprintDaemonProxy.cpp负责fingerprintd和Fignerprint hal层的通信。
4. IFingerprintDaemonCallback.h/IFingerprintDaemonCallback.cpp负责将指纹的回调结果传给java层。<em>1</em><em>2</em><em>3</em>
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