fix spelling

This commit is contained in:
Axel Kohlmeyer
2021-05-24 16:21:48 -04:00
parent dca509a5d8
commit 7cc00e3fed

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@ -168,9 +168,9 @@ length of the fingerprint vector is m*k.
3 3
*screening* specifies the Cmax and Cmin values used in the screening fingerprints. Neighbors' contribution to the *screening* specifies the Cmax and Cmin values used in the screening fingerprints. Neighbors' contribution to the
fingerprint are ommitted if they are blocked by a closer neighbor, and reduced if they are partially blocked. fingerprint are omitted if they are blocked by a closer neighbor, and reduced if they are partially blocked.
Larger values of Cmin correspond to neighbors being blocked more easily. Cmax cannot be greater than 3, and Larger values of Cmin correspond to neighbors being blocked more easily. Cmax cannot be greater than 3, and
Cmin cannot be greater than Cmax or less than zero. Screening may be ommitted in which case the default values Cmin cannot be greater than Cmax or less than zero. Screening may be omitted in which case the default values
Cmax = 2.8, Cmin = 0.8 are used. Since screening is a bond computation, it is specified separately for each Cmax = 2.8, Cmin = 0.8 are used. Since screening is a bond computation, it is specified separately for each
combination of three elements in which the latter two may be interchanged with no effect. combination of three elements in which the latter two may be interchanged with no effect.