WYejian

How can I enforce atom conservation?

> 非常感谢您的回复。这里有另一个问题 > ：如果像分子的一部分没有映射的原子数在你自己的反应像呢？ > > 当我跑的时候，它得到`C1(C)C=CC=CC=1 and C1(P(=[CH:38][C:39]([O:41][CH2:42][CH3:43])=[O:40])(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1``C1(C)C=CC=CC=1.[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([CH:12]=[CH:38][C:39]([O:41][CH2:42][CH3:43])=[O:40])[CH:14]=[C:15]([O:17][CH3:18])[CH:16]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1>>[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([CH:14]=[C:15]([O:17][CH3:18])[CH:16]=1)[CH:12]=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1(P(=[CH:38][C:39]([O:41][CH2:42][CH3:43])=[O:40])(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1``rexgen_direct/scripts/prep_data.py` > > ``` > line 22, in get_changed_bonds > [bond.GetBeginAtom().GetProp('molAtomMapNumber'), > KeyError: 'molAtomMapNumber' > ``` > > 我怎样才能解决这个问题？ Did you solve...

> Hi @WYejian , completing the atom mapping so that all product atoms are mapped will solve this problem Thanks for your reply. I want to know how you numbered...

> Leaving groups in the reactants can have arbitrary (but unique) atom map numbers that do not appear in the product Can indigo be used to number the atoms of...

Can i add your wechat？ This is my WeChat ID:1527808346 发自我的iPhone ------------------ Original ------------------ From: Mario-Liu

Thank you for your reply, when I run the model, it prompts 'NO module named 'generate'', what should I do? In addition, the pre-trained data and training data can be...