m2 = Chem.Mol(m) for at in m2.GetAtoms(): lbl = '%.2f'%(at.GetDoubleProp("_GasteigerCharge")) at.SetProp('atomNote',lbl) m2 图六 上图原子标号与电荷数值有点重合。 3. 寻找公共骨架 Rdkit 可以分析大量smiles字符串,并统计出现次数最多的骨架。首先,需要创建一个字符串的集合mlist, 注意...
The colors of annotations on atoms and bonds are now controlled by the drawing optionsatomNoteColourandbondNoteColourinstead of the general annotationColour. New Features and Enhancements: NumAmideBonds descriptor missing (github issue#1670from malteseunderdog) Improved handling of SP/TB/OH reording ...
Number of atoms : 9 Number of atoms : 3 herong$ g++ $RDKIT_LIBS -o example9 example9.cpp herong$ ./example9 Order : 12 Aromatic : 1 After default Kekulize : Order : 2 After default Kekulize : Aromatic : 0 After Kekulize, markAtomsBonds false : Aromatic : 1 After Kekulize, markAto...
[A-Z]',input):#Atom+number(1to3digits)+uppercase English iterator=re.finditer(atom[i]+'\d{1,3}[A-Z]',input)formatchiniterator:count[atom[i]]=int(match.group()[len(atom[i]):-1])elif re.search(atom[i]+'[A-Z]',input):#When containing atoms+uppercase English count[atom[i]...
If this is set, only molecules containing the same number of atoms as the substructure query can match. This isn't exactly equivalent to an exact structure match, because query features in the query molecule can still be used, but it's close. ...
Batched DGLGraphslabels:Tensorofdtype float32 andshape(B,T)Batched datapoint labels.Bislen(data)andTis the numberoftotal tasks.masks:Tensorofdtype float32 andshape(B,T)Batched datapoint binary mask,indicating the existenceoflabels.If binary masks are not ...
if MW < max_MW and count['C'] > 1.0: # A compound containing at least two carbon atoms and having a molar mass of 400 or less. (self.X).append(self.cal_img(mol)) (self.Y).append([count[self.atom[i]] for i in range(len(self.atom))]) # Returns the value of X, Y if...
Below a number of installation recipes is presented, with varying degree of complexity. Cross-platform using Conda Introduction to Conda Conda is an open-source, cross-platform, software package manager. It supports the packaging and distribution of software components, and manages their installation ...
labels : Tensor of dtype float32 and shape (B, T) Batched datapoint labels. B is len(data) and T is the number of total tasks. masks : Tensor of dtype float32 and shape (B, T) Batched datapoint binary mask, indicating the ...
>>>calculator.GetDescriptorSummaries()['The average molecular weight of the molecule','Number of Hydrogen Bond Acceptors','Number of Hydrogen Bond Donors','Wildman-Crippen LogP value','Number of Rotatable Bonds'] 获取所有描述符:Descriptors._descList ...