一些可能用得上的点
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一些可能用得上的点

　　记录一下以后可能用得上的点。

MOE相关

Lipinski的五倍律

　　满足下面标准中的至少两条，则该化合物的被动吸收能力或者膜渗透性将较差，难以通过口服吸收：

  • Weight：相对分子质量大于500Da
  • logP(o/w)：具有高亲脂性即clgP>5
  • lip_don：氢键供体数大于5（—OH和—NH之和）
  • lip_acc：氢键受体数大于10（O原子和N原子之和）
  • b_rotN：含有多于5个可旋转键，以限制其构象柔性

　　此外，moe还有一项lip_violation，以提示Lipinski五倍律违反数。

以多mpu运行

　　 CMD下运行，%MOE%为MOE根目录：

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%MOE%\bin\moe -mpu 2
// 数字为调用mpu数目

计算cats描述符

　　SVL输入：

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db_cats [,3]
// 后面为切片，以1为起始

计算moe2d描述符

　　全选2D，去掉arorings、a_nNO、RBC。

RDKit相关

计算Morgan指纹

　　当radius=2时，即为ECFP4 ，nBits为长度。

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from rdkit import Chem
m1 = Chem.MolFromSmiles('Cc1ccccc1')
fp1 = Chem.AllChem.GetMorganFingerprintAsBitVect(m1,2,nBits=1024)

码字相关

如何在英文环境输入长破折号

　　某天俺突然想到这个问题，如何在英文环境输入长破折号（em dash），好像还真没有直接输入的方法。研究了一下得到如下两种思路：

  • 切回中文输入法输入——，然后删掉一个。
  • Alt+0151，得到—。
# Cheminformatics, MOE
相似度计算的python实现
k-近邻算法

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