Open3DQSAR offers a range of features that make it an attractive choice for researchers performing 3D QSAR studies. Some of the key features of the software include:
GRID: -10.0 to 10.0 XYZ spacing 1.5 PROBE: C3 (steric) and OPLS+ (electrostatic) MOLECULES: aligned.sdf ACTIVITY: activities.txt
git clone https://github.com/3dqsar/open3dqsar.git cd open3dqsar make ./open3dqsar -i example.inp
Can import fields from external sources like GRID , CoMFA , and CoMSIA , or generate them internally using force fields like MMFF94 and GAFF .
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Open3DQSAR offers a range of features that make it an attractive choice for researchers performing 3D QSAR studies. Some of the key features of the software include:
GRID: -10.0 to 10.0 XYZ spacing 1.5 PROBE: C3 (steric) and OPLS+ (electrostatic) MOLECULES: aligned.sdf ACTIVITY: activities.txt
git clone https://github.com/3dqsar/open3dqsar.git cd open3dqsar make ./open3dqsar -i example.inp
Can import fields from external sources like GRID , CoMFA , and CoMSIA , or generate them internally using force fields like MMFF94 and GAFF .
