unsterbliche的博客

If you are referring to the number of bits in a circular/Morgan fingerprint, you can set this directly in RDKit using the 'nBits' parameter. For example:>>from rdkit import Chem>>from rdki...

为了用connorcoley的反应预测代码（https://github.com/connorcoley/ochem_predict_nn），要安装他修饰过的rdkit，他说：due to the unique reaction representation used, generating candidate outcomes requires the modified RDKit versi...