Abstract Practical teaching plays an important role in the course of cheminformatics, which mainly carries out in the computer room. Recently, the comprehensive practical teaching of cheminformatics, as an important supplement to the practical class in the computer room, is of significance to improve the teaching effect of cheminformatics and the undergraduate students' training. This paper expounds on the main points of the comprehensive practice teaching of cheminformatics, and introduces the details of the teaching through a teaching case. Besides, the feedback of comprehensive practice teaching of cheminformatics has been obtained through the questionnaire to evaluate the effects.
