The method of automatically building 3-D molecular structure ofmacrorings is proposed in the paper.The method can build the 3-D models ofmacrorings full automatically with the support of a knowledge base.The restricti...The method of automatically building 3-D molecular structure ofmacrorings is proposed in the paper.The method can build the 3-D models ofmacrorings full automatically with the support of a knowledge base.The restrictionsof templet methods of building rings have been overcome.The results can meet theneeds of computer-aided molecular design.The distance geometry and its error func-tions in the method have been discussed in detail.展开更多
文摘The method of automatically building 3-D molecular structure ofmacrorings is proposed in the paper.The method can build the 3-D models ofmacrorings full automatically with the support of a knowledge base.The restrictionsof templet methods of building rings have been overcome.The results can meet theneeds of computer-aided molecular design.The distance geometry and its error func-tions in the method have been discussed in detail.
基金This work was supported by the National Science and Technology Major Project(2022ZD0115003)the National Natural Science Foundation of China(No.92053202,No.92353304,No.22050003,No.21821004,No.21927901).
