ShaEP

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Features

• Supported input file types are
  • MDL SD file format, versions V2000 and V3000. SD file format does not support partial atomic charges.
  • MOL2 file format natively supports partial atomic charges, needed for computing molecular electrostatic potential.
• For now the only supported output file type for structures is MDL SD file format, versions V2000 and V3000 (latter used when the size of the structure so requires).