1) Molecular structure descriptor
分子结构描述符
1.
A set of molecular structure descriptors was developed based on molecular structure solely.
从化合物结构出发 ,提出了一套不依赖于分子的实验性质和其它计算性质的分子结构描述符。
2) Theoretical molecular structural descriptors
理论分子结构描述符
3) descriptor of substructure
子结构描述符
4) structure descriptor
结构描述符
5) molecular descriptor
分子描述符
1.
Using A Newly Developed Molecular Descriptor Set To Calculate The Heat Of Formation Of Oxygen Contained Organic Compounds;
一种新的分子描述符应用于计算含氧有机化合物的生成焓
6) Molecular descriptors
分子描述符
1.
This paper studied the effects of the number of chlorines in disinfection by products (DBPs)on their molecular descriptors,including LogP,lowest molecular orbital energy(LUMO),highest molecular orbital energy(HOMO),HOMO LUMO( ΔE )and dipole moment.
分析消毒副产物中氯原子数对分子描述符 ,辛醇 /水分配系数 L og P、最低空轨道能量 L UMO、前线轨道能量 HOMO、HO-MO- L UMO(ΔE)以及偶极矩的影响 。
2.
A set of molecular descriptors,including electronic descriptors,tpological descriptors,geometric descriptors and molecular shape indices,were calculated to characterize the structural and physicochemical properties for 230 chemical compounds.
为了预测分子在人体小肠中的吸收,本文计算了表征分子的电子、拓扑、几何结构、分子形状等特征的10 2个分子描述符,用遗传算法变量选择方法使描述符减少到4 7个。
3.
Molecular descriptors,which describe the topological,electronic,and geometric features of a molecule,have been routinely used in computational prediction of drug properties.
分子描述符描述化合物的拓扑、电子和几何特征,在预测药物性质中广泛应用。
补充资料：催命符
1.迷信谓催人早死的符箓。常以喻沉重的打击﹑严厉的手段等。
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