[1] Bunrrock Associates Inc, Princeton, MN 55371 USA
来源:
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
|
2002年
/
42卷
/
06期
关键词:
D O I:
10.1021/ci025575p
中图分类号:
O6 [化学];
学科分类号:
0703 ;
摘要:
The use of specialized softwares to assist the researchers in collecting and processing the data of their interest and producing various reports was discussed. A software chemprop can be used to calculate physical properties from the chemical structures of the compounds. Structures can be drawn within the program or imported from other sources in a variety of formats including SMILES strings. E-notebook can be used to enhance the capabilities of a laboratory notebook or even replace it. Databases are also included in the package.