1) descriptor decomposition
描述子分解
2) decomposition description
分解描述
3) 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
4) 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。
5) molecular descriptors
分子描述码
1.
Estimating aqueous solubility of aliphatic alcohols with molecular descriptors in stepwise regression method, R is above 0.
运用逐步回归方法,采用分子描述码对脂肪醇的溶解度和辛醇/水分配系数进行预测,相关系数在0。
2.
With the molecular descriptors, the boiling points of alkenes are predicted.
用分子描述码作为输入参数预测了烯烃的沸点，烯烃（链）的相关系数ｒ＝０。
6) Analysis function description
分解功能描述
补充资料：描述
1.描写叙述。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条