Concepedia

PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules

Daan M. F. van Aalten, R. P. Bywater, J. B. C. Findlay, Manfred Hendlich, Rob Hooft, Gert Vriend

Journal of Computer-Aided Molecular Design · 1996 · 718 citations · 14 references

DOI

Concepts

References

14

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

, , +11

Handbook of chemistry and physics

Journal of the Franklin Institute · 1930 · 11.7K citations

, , +8

The protein data bank: A computer-based archival file for macromolecular structures

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

, , +14

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

David Weininger · Journal of Chemical Information and Computer Sciences · 1988 · 7.6K citations

, , +5

WHAT IF: A molecular modeling and drug design program

Gert Vriend · Journal of Molecular Graphics · 1990 · 3.5K citations

, , +14