xyzmjf

Pinned Repositories

xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran620 33 533151
pdb_climb
PDB climb - command line interface molecule builder for molecular structures in protein databank format.
Language:Python0 1 00
pyglet_pdbmol
A very simple molecular structure visualisation tool using the Pyglet library
Language:Python0 1 00
r1calc-C-code-
Non linear least squares regression for exponential recovery curve using Gauss Newton Algorithm
Language:C0 2 00
R1calc_CPlusPlus
Non linear least squares regression for exponential recovery curve using Gauss Newton Algorithm
Language:C++0 2 00
tautomatic
Facile exploration and assessment of chemical tautomer space.
Language:Python13 2 00

xyzmjf's Repositories

xyzmjf/tautomatic
Facile exploration and assessment of chemical tautomer space.
Language:Python13 2 00
xyzmjf/pdb_climb
PDB climb - command line interface molecule builder for molecular structures in protein databank format.
Language:Python0 1 00
xyzmjf/pyglet_pdbmol
A very simple molecular structure visualisation tool using the Pyglet library
Language:Python0 1 00
xyzmjf/r1calc-C-code-
Non linear least squares regression for exponential recovery curve using Gauss Newton Algorithm
Language:C0 2 00
xyzmjf/R1calc_CPlusPlus
Non linear least squares regression for exponential recovery curve using Gauss Newton Algorithm
Language:C++0 2 00